4 – Page 2 – BDMAEE

2,4,6-Trichlorophenoxyacetic acid

Published by BDMAEE on 2024-03-28 | Permalink

Structural formula

Business number	05V2
Molecular formula	C8H5Cl3O3
Molecular weight	255.48
label	Aurora 21967, aromatic compounds

Numbering system

CAS number:575-89-3

MDL number:None

EINECS number:209-394-0

RTECS number:AJ8405000

BRN number:None

PubChem ID:None

Physical property data

1. Physical property data

1. Melting point (ºC): 185

Toxicological data

None yet

Ecological data

None yet

Molecular structure data

5. Molecular property data:

1. Molar refractive index: 53.81

2. Molar volume (m³/mol）：160.4

3. isotonic specific volume (90.2K):433.1

4. Surface Tension (dyne/cm):53.1

5. Polarizability（10^-24cm³):21.33

Compute chemical data

4. Calculated chemical data:

1. Hydrophobic parameter calculation reference value (XlogP) ：3.6

2. Hydrogen Bonding Number of donors: 1

3. Hydrogen Bonding Number of receptors: 3

4. Rotatable Number of chemical bonds: 3

5. Topological molecules Polar surface area (TPSA）：46.5

6. Heavy atoms Quantity: 14

7. Surface charge ：0

8. Complexity:200

9. Isotope atomic number:0

10. Determine the number of atomic stereocenters:0

11. Uncertain number of atomic stereocenters:0

12. Determine the number of stereocenters of chemical bonds:0

13. Uncertain number of chemical bond stereocenters:0

14. Number of covalent bond units: 1

Properties and stability

None yet

Storage method

None yet

Synthesis method

None yet

Purpose

None yet

Resource:allhdi.com

2,4,6-Trihydroxybenzaldehyde

Published by BDMAEE on 2024-03-28 | Permalink

Structural formula

Business number	053E
Molecular formula	C7H6O4
Molecular weight	154.12
label	Phloroglucinolcarboxaldehyde, (HO)3C6H2CHO

Numbering system

CAS number:487-70-7

MDL number:MFCD00003329

EINECS number:207-663-7

RTECS number:CU8440000

BRN number:2254429

PubChem number:24900385

Physical property data

1. Properties: needle-like crystals

2. Density (g/m³, 25/4℃): Undetermined

3. Relative vapor density (g/cm³, air=1): Undetermined

4. Melting point (ºC, decomposition): 195

5. Boiling point (ºC, normal pressure): Undetermined

6. Boiling point (ºC, 5.2kPa): Undetermined

7. Refractive index: Undetermined

8 . Flash point (ºF): Not determined

9. Specific rotation (º): Not determined

10. Autoignition point or ignition temperature (ºC): Not determined

p>

11. Vapor pressure (kPa, 25ºC): Undetermined

12. Saturated vapor pressure (kPa, 60ºC): Undetermined

13. Heat of combustion (KJ /mol): Undetermined

14. Critical temperature (ºC): Undetermined

15. Critical pressure (KPa): Undetermined

16. Oil and water Log value of (octanol/water) partition coefficient: Undetermined

17. Explosion upper limit (%, V/V): Undetermined

18. Explosion lower limit (%, V /V): Undetermined

19. Solubility: Undetermined

Toxicological data

Acute toxicity: rat oral LD50: 3200mg/kg, tumor-has anti-cancer activity.

Ecological data

This substance may be harmful to the environment, and special attention should be paid to water bodies.

Molecular structure data

1. Molar refractive index: 38.65

2. Molar volume (cm³/mol): 96.3

3. Isotonic specific volume (90.2K ): 297.3

4. Surface tension (dyne/cm): 90.5

5. Polarizability (10^-24cm³): 15.32

Compute chemical data

1. Reference value for hydrophobic parameter calculation (XlogP): 0.9

2. Number of hydrogen bond donors: 3

3. Number of hydrogen bond acceptors: 4

4. Number of rotatable chemical bonds: 1

5. Number of tautomers: 15

6. Topological molecule polar surface area 77.8

7. Number of heavy atoms: 11

8. Surface charge: 0

9. Complexity: 135

10. Number of isotope atoms: 0

11. Determine the number of atomic stereocenters: 0

12. Uncertain.�Number of stereocenters of atoms: 0

13. Determine the number of stereocenters of chemical bonds: 0

14. Uncertain number of stereocenters of chemical bonds: 0

15. Number of covalent bond units: 1

Properties and stability

Acicular crystals. The color becomes darker after heating, and turns red when exposed to ferric chloride.

It is irritating.

Storage method

Stored sealed and protected from light

Synthesis method

Purpose

Organic Synthesis.

Resource:allhdi.com

2,4,6-trimethylbenzaldehyde

Published by BDMAEE on 2024-03-28 | Permalink

Structural formula

Business number	053D
Molecular formula	C10H12O
Molecular weight	148.20
label	Mesitaldehyde

Numbering system

CAS number:487-68-3

MDL number:MFCD00003341

EINECS number:207-662-1

RTECS number:CU8500000

BRN number:1364114

PubChem number:24882997

Physical property data

1. Character: colorless liquid

2. Density (g/ m³,25/4℃): 1.005

3. Relative vapor density (g/cm³,Air=1): Undetermined

4. Melting point (ºC):10-12

5. Boiling point (ºC,Normal pressure):237

6. Boiling point (ºC,5.2kPa): Undetermined

7. Refractive index:1.553

8. Flash Point (ºF):222

9. Specific optical rotation (º): Undetermined

10. Autoignition point or ignition temperature (ºC): Undetermined

11. Vapor pressure (kPa,25ºC): Undetermined

12. Saturated vapor pressure (kPa,60ºC): Undetermined

13. Heat of combustion (KJ/mol): Undetermined

14. Critical temperature (ºC): Undetermined

15. Critical pressure (KPa): Undetermined

16. Oil and water (octanol/Log value of partition coefficient for water: undetermined

17. Explosion limit (%,V/V): Undetermined

18. Lower explosion limit (%,V/V): Undetermined

19. Solubility: soluble in benzene, toluene

Toxicological data

Mutagenicity data: sister chromatidsexchangeTESTSystem: Human lymphocytes,500umol/L.

Ecological data

This substance may be harmful to the environment, and special attention should be paid to water bodies.

Molecular structure data

1、 Molar refractive index:44.48

2、 Molar volume （m³/mol)：149.9

3、 Isotonic specific volume (90.2K):365.2

4、 Surface Tension（dyne/cm）：35.2

5、 Polarizability（10^-24cm³)：18.82

Compute chemical data

1. Reference value for hydrophobic parameter calculation (XlogP): 2.5

2. Number of hydrogen bond donors: 0

3. Number of hydrogen bond acceptors: 1

4. Number of rotatable chemical bonds: 1

5. Number of tautomers: 4

6. Topological molecule polar surface area 17.1

7. Number of heavy atoms: 11

8. Surface charge: 0

9. Complexity: 130

10. Number of isotope atoms: 0

11. Determine the number of atomic stereocenters: 0

12. Uncertain number of atomic stereocenters: 0

13. Determine the number of chemical bond stereocenters: 0

14. Number of uncertain chemical bond stereocenters: 0

15. Number of covalent bond units: 1

Properties and stability

Use and store according to specifications, no decomposition will occur, and avoid contact with oxides

Storage method

Keep sealed in a ventilated, dry environment

Synthesis method

The preparation method is to drop 1,3,5-trimethylbenzene into the solution containing Cu(CO)⁺₄catalyst solution and pass CO, react at 25°C to obtain the product.

Purpose

2,4,6-Trimethylbenzaldehyde is an intermediate of the herbicide trimethoprim.
Can be used in organic synthesis, and can be used to prepare medicines and other fine chemical products.

Resource:allhdi.com

3-Hydroxy-3-methyl-4,4,4-trifluorobutyric acid

Published by BDMAEE on 2024-03-26 | Permalink

Structural formula

Business number	04AE
Molecular formula	C5H7F3O3
Molecular weight	172.10
label	4,4,4-Trifluoro-3-hydroxy-3-methylbutyric acid, 3-Hydroxy-3-methyl-4,4,4-trifluorobutyric acid, 3-HYDROXY-3-METHYL-4,4,4-TRIFLUOROBUTYRIC ACID, 3-HYDROXY-3-(TRIFLUOROMETHYL)BUTYRIC ACID, 4,4,4-TRIFLUORO-3-HYDROXY-3-METHYLBUTYRIC ACID, 3-(TRIFLUOROMETHYL)-3-HYDROXYBUTYRIC ACID, 3-Hydroxy-4,4,4-trifluoroisovaleric acid~4,4,4-Trifluoro-3-hydroxy-3-methylbu

Numbering system

CAS number:338-03-4

MDL number:MFCD00039531

EINECS number:000-000-0

RTECS number:None

BRN number:None

PubChem ID:None

Physical property data

一 , physical property data

Traits ：Not available

Density (g/mL,25/4℃): 1.3880

Relative Vapor density (g/mL, air=1)：Not available

Melting point (ºC): Not available

Boiling point (ºC, normal pressure):87-90

Boiling point (ºC, 5.2kPa): Not available

Refraction Rate: 1.3880

Flash Point (ºC): 87-90

Optical rotation (º): Not available

Spontaneous combustion Point or ignition temperature (ºC): Not available

Steam Pressure (kPa, 25ºC): Not available

saturated Vapor pressure (kPa, 60ºC): Not available

Burn Heat (KJ/mol):Not available

Critical Temperature (ºC): Not available

Critical Pressure (KPa): Not available

oil and water Log value of the (octanol/water) partition coefficient:Not available

Explosion Upper limit (%, V/V): Not available

Explosion Lower limit (%, V/V): Not available

Dissolve Properties: Not available

Toxicological data

Two , Toxicological data:

Acute Toxicity:Not available .

Ecological data

Three , Ecological data:

1 , Other harmful effects: This substance may be harmful to the environment, and special treatment should be given to water bodies. Notice.

Molecular structure data

1. Molar refractive index: 28.73

2. Molar Volume (m³/mol）：119.6

3. isotonic specific volume (90.2K):288.3

4. Surface Tension (dyne/cm):33.7

5. Polarizability(10^-24cm³):11.39

Compute chemical data

1. Reference value for hydrophobic parameter calculation (XlogP): 0.4

2. Number of hydrogen bond donors: 2

3. Number of hydrogen bond acceptors: 6

4. Number of rotatable chemical bonds: 2

5. Number of tautomers: none

6. Topological molecule polar surface area 57.5

7. Number of heavy atoms: 11

8. Surface charge: 0

9. Complexity: 165

10. Number of isotope atoms: 0

11. Determine the number of atomic stereocenters: 0

12. Uncertain number of atomic stereocenters: 1

13. Determine the number of chemical bond stereocenters: 0

14. Number of uncertain chemical bond stereocenters: 0

15. Number of covalent bond units: 1

Properties and stability

None yet

Storage method

None yet

Synthesis method

None yet

Purpose

None yet

Resource:allhdi.com

2,3,4,5,6-Pentafluorocinnamic acid

Published by BDMAEE on 2024-03-25 | Permalink

Structural formula

Business number	07F5
Molecular formula	C9H3F5O2
Molecular weight	238.11
label	Pentafluorocinnamic acid, 2,3,4,5,6-Pentafluorocinnamic acid, 3-(Pentafluorophenyl)-2-propenoic acid, C6F5CH=CHCO2H, aromatic compounds

Numbering system

CAS number:719-60-8

MDL number:MFCD00004371

EINECS number:None

RTECS number:None

BRN number:None

PubChem number:24857472

Physical property data

1. Character: solid

2. Density (g/mL,25/4℃): Undetermined

3. Relative vapor density (g/mL, Air=1): Undetermined

4. Melting point (ºC):152 -156

5. Boiling point (ºC,Normal pressure): Undetermined

6. Boiling point (ºC,5.2kPa): Undetermined

7. Refractive index: undetermined

8. Flashpoint (ºC): Undetermined

9. Specific optical rotation (º): Undetermined

10. Autoignition point or ignition temperature (ºC): Undetermined

11. Vapor pressure (kPa,25ºC): Undetermined

12. Saturated vapor pressure (kPa,60ºC）��Undetermined

13. Heat of combustion (KJ/mol): Undetermined

14. Critical temperature (ºC): Undetermined

15. Critical pressure (KPa): Undetermined

16. Oil and water (octanol/Log value of partition coefficient (water): undetermined

17. Explosion limit (%,V/V): Undetermined

18. Lower explosion limit (%,V/V): Undetermined

19. Solubility: Undetermined

Toxicological data

None yet

Ecological data

Slightly hazardous to water. Do not allow undiluted or large quantities of product to come into contact with groundwater, waterways or sewage systems. Do not discharge material into the surrounding environment without government permission

Molecular structure data

1. Molar refractive index: 43.67

2. Molar volume（m³/ mol）：146.0

3. isotonic ratio（90.2K)：367.6

4. Surface Tension(dyne/cm)：40.1

5. Dielectric constant:

6. Dipole moment（10 ^-24cm³)：

7. Polarizability:17.31

Compute chemical data

None yet

Properties and stability

Stable under normal temperature and pressure, avoid contact with oxides

Storage method

Keep container tightly sealed Take it out of the container and store it in a cool, dry place

Synthesis method

None yet

Purpose

None yet

Resource:allhdi.com

4,6-dinitroresorcinol

Published by BDMAEE on 2024-03-21 | Permalink

Structural formula

Business number	06HK
Molecular formula	C6H4N2O6
Molecular weight	200.11
label	None yet

Numbering system

CAS number:616-74-0

MDL number:None

EINECS number:210-489-4

RTECS number:None

BRN number:None

PubChem ID:None

Physical property data

Physical property data:
1. Melting point (℃):215℃

Toxicological data

None

Ecological data

3. Ecological data:

1. Other harmful effects: This substance may be harmful to the environment and should be harmful to water bodies. Give special attention.

Molecular structure data

Compute chemical data

1. Reference value for hydrophobic parameter calculation (XlogP): 2

2. Number of hydrogen bond donors: 2

3. Number of hydrogen bond acceptors: 6

4. Number of rotatable chemical bonds: 0

5. Number of tautomers: 8

6. Topological molecule polar surface area 132

7. Number of heavy atoms: 14

8. Surface charge: 0

9. Complexity: 222

10. Number of isotope atoms: 0

11. Determine the number of atomic stereocenters: 0

12. Uncertain number of atomic stereocenters: 0

13. Determine the number of chemical bond stereocenters: 0

14. Number of uncertain chemical bond stereocenters: 0

15. Number of covalent bond units: 1

Properties and stability

Properties and stability:

No decomposition products may occur under normal temperatures and pressures.

Storage method

Storage:

Seal the secret container and store it in a sealed main container in a cool place Dry position.

Synthesis method

None

Purpose

None

Resource:allhdi.com

2,2,3,3,4,4,4-Heptafluorobutyl acrylate

Published by BDMAEE on 2024-03-18 | Permalink

Structural formula

Business number	04SG
Molecular formula	C7H5F7O2
Molecular weight	254.11
label	Heptafluorobutyl acrylate, 2,2,3,3,4,4,4-Heptafluorobutyl acrylate, 2,2,3,3,4,4,4-Heptafluorobutyl Acrylate, 97%, STAB. WITH 100 PPM 4-Methoxyphenol, 2,2,3,3,4,4,4-Heptafluorobutyl Acrylate, 97%, STAB. WITH 100 PPM, 2-Propenoic acid, 2,2,3,3,4,4,4-heptafluorobutyl ester, 2-propenoic acid,2,2,3,3,4,4,4-heptafluorobutylester, HEPTAFLUOROBUTYL ACRYLATE, 2,2,3,3,4,4,4-HEPTAFLUOROBUTYL ACRYLATE, 1H,1H-HEPTAFLUOROBUTYL ACRYLATE, 1,1-DIHYDROHEPTAFLUOROBUTYL ACRYLATE, 1H,1H-HEPTAFL

Numbering system

CAS number:424-64-6

MDL number:MFCD00039252

EINECS number:207-036-8

RTECS number:None

BRN number:1792520

PubChem ID:None

Physical property data

一 , physical property data

Traits ：Not available

Density (g/mL,25/4℃): 1.418

Relative Vapor density (g/mL, air=1)：Not available

Melting point (ºC):Not available

Boiling point (ºC, normal pressure): 120-122

Boiling point (ºC, 5.2kPa): Not available

Refraction Rate: 1.331

Flash Point (ºC): Not available

Optical rotation (º): Not available

Spontaneous combustion Point or ignition temperature (ºC): Not available

Steam Pressure (kPa, 25ºC): Not available

saturated Vapor pressure (kPa, 60ºC): Not available

Burn Heat (KJ/mol):Not available

Critical Temperature (ºC): Not available

Critical Pressure (KPa): Not available

oil and water Log value of the (octanol/water) partition coefficient:Not available

Explosion Upper limit (%, V/V): Not available

Explosion Lower limit (%, V/V): Not available

Dissolve Properties: Not available

Toxicological data

Two , Toxicological data:

Acute Toxicity:Not available .

Ecological data

Three , Ecological data:

1 ,Other harmful effects: This substance may be harmful to the environment, and special treatment should be given to water bodies. Notice.

Molecular structure data

1、 Molar refractive index:37.02

2、 Molar volume（m³/mol)：180.9

3、 Isotonic specific volume (90.2K):376.2

4、 Surface tension（dyne/cm)：18.6

5、 Polarizability(10^-24cm³）： 14.67

Compute chemical data

1. Reference value for hydrophobic parameter calculation (XlogP): 3.2

2. Number of hydrogen bond donors: 0

3. Number of hydrogen bond acceptors: 9

4. Number of rotatable chemical bonds: 5

5. Number of tautomers: none

6. Topological molecule polar surface area 26.3

7. Number of heavy atoms: 16

8. Surface charge: 0

9. Complexity: 281

10. Number of isotope atoms: 0

11. Determine the number of atomic stereocenters: 0

12. Uncertain number of atomic stereocenters: 0

13. Determine the number of chemical bond stereocenters: 0

14. Number of uncertain chemical bond stereocenters: 0

15. Number of covalent bond units: 1

Properties and stability

None yet

Storage method

None yet

Synthesis method

None yet

Purpose

None yet

4,4′-diethoxyazobenzene

Published by BDMAEE on 2024-03-18 | Permalink

Structural formula

Business number	05ZG
Molecular formula	C16H18N2O2
Molecular weight	270.33
label	4,4′-diethoxyazobenzene, 4,4′-diethoxyazobenzene, 97%, 4,4’-azodi-phenetol, 4,4’-azophenetole, 4,4’-diethoxy-azobenzen, bis(4-ethoxyphenyl)-diazen, bis(4-ethoxyphenyl)diazene, bis-p-ethoxyazobenzene, Diazene, bis(4-ethoxyphenyl)-, 4,4′-DIETHOXYAZOBENZENE, Aromatic hydrocarbons (substituted) and derivatives

Numbering system

CAS number:588-52-3

MDL number:None

EINECS number:None

RTECS number:None

BRN number:None

PubChem ID:None

Physical property data

None yet

Toxicological data

None yet

Ecological data

None yet

Molecular structure data

5. Molecular property data:

1, Molar refractive index:79.70

2、 Molar volume (m³/mol):253.8

3, Isotonic specific volume (90.2K ):625.3

4, Surface tension (dyne/ cm):36.8

5、 Polarizability (10^-24cm³): 31.59

Compute chemical data

1. Reference value for hydrophobic parameter calculation (XlogP): 4.4

2. Number of hydrogen bond donors: 0

3. Number of hydrogen bond acceptors: 4

4. Number of rotatable chemical bonds: 6

5. Number of tautomers: none

6. Topological molecule polar surface area 43.2

7. Number of heavy atoms: 20

8. Surface charge: 0

9. Complexity: 252

10. Number of isotope atoms: 0

11. Number of determined atomic stereocenters: 0

12. Number of uncertain atomic stereocenters: 0

13 .Determined number of stereocenters of chemical bonds: 0

14. Uncertain number of stereocenters of chemical bonds: 0

15. Number of covalent bond units: 1

Properties and stability

None yet

Storage method

None yet

Synthesis method

None yet

Purpose

None yet

2,4,4-Trimethyl-2-pentanol

Published by BDMAEE on 2024-03-15 | Permalink

Structural formula

Business number	079E
Molecular formula	C8H18O
Molecular weight	130.23
label	2-Hydroxy-2,4,4-trimethylpentane, aliphatic compounds

Numbering system

CAS number:690-37-9

MDL number:MFCD00101611

EINECS number:None

RTECS number:None

BRN number:None

PubChem ID:None

Physical property data

1. Properties: colorless and transparent liquid.

2. Density (g/mL, 25/4℃): 0.819

3. Relative density (20℃, 4℃): 0.823

4 . Melting point (ºC): Undetermined

5. Boiling point (ºC, normal pressure): 164.4

6. Refractive index at room temperature (n²⁵): 1.426

7. Refractive index at room temperature (n²⁰): 1.428

8. Flash point (ºC): Undetermined

9. Specific rotation (º): Not determined

10. Autoignition point or ignition temperature (ºC): Not determined

11. Vapor pressure (kPa, 25ºC): Not determined Determined

12. Saturated vapor pressure (kPa, 60ºC): Undetermined

13. Heat of combustion (KJ/mol): Undetermined

14. Critical Temperature (ºC): Undetermined

15. Critical pressure (KPa): Undetermined

16. Log value of oil-water (octanol/water) partition coefficient: Undetermined

p>

17. Explosion upper limit (%, V/V): Undetermined

18. Explosion lower limit (%, V/V): Undetermined

19. Dissolution Sex: Undetermined.

Toxicological data

None

Ecological data

Generally not hazardous to water, do not discharge material into the surrounding environment without government permission.

Molecular structure data

1. Molar refractive index: 40.57

2. Molar volume (cm³/mol): 158.1

3. Isotonic specific volume (90.2K ): 357.3

4. Surface tension (dyne/cm): 26.0

5. Dielectric constant:

6. Dipole moment (10^-24cm³):

7. Polarizability: 16.08

Compute chemical data

1. Reference value for hydrophobic parameter calculation (XlogP): 2.2

2. Number of hydrogen bond donors: 1

3. Number of hydrogen bond acceptors: 1

4. Number of rotatable chemical bonds: 2

5. Number of tautomers: none

6. Topological molecule polar surface area 20.2

7. Number of heavy atoms: 9

8. Surface charge: 0

9. Complexity: 87.2

10. Number of isotope atoms: 0

11. Determine the number of atomic stereocenters�:0

12. Uncertain number of stereocenters of atoms: 0

13. Determined number of stereocenters of chemical bonds: 0

14. Uncertain chemical bonds Number of stereocenters: 0

15. Number of covalent bond units: 1

Properties and stability

Keep away from oxides.

Storage method

Store in an airtight container in a cool, dry place. Store away from oxidizing agents. Avoid sources of fire.

Synthesis method

None

Purpose

None

Ethyl 2-(ethoxymethylene)-4,4,4-trifluoroacetoacetate

Published by BDMAEE on 2024-03-13 | Permalink

Structural formula

Business number	05U1
Molecular formula	C9H11F3O4
Molecular weight	240.18
label	Ethoxy-2-methylenetrifluoroacetoacetate, Medicine

Numbering system

CAS number:571-55-1

MDL number:MFCD02677683

EINECS number:None

RTECS number:None

BRN number:None

PubChem number:24867645

Physical property data

1. Physical property data

1. Density (g/mL ,25/4℃)：1.235

2. Flashpoint ():104

3. Boiling point (ºC,1mmHg ): 80-82

Toxicological data

None

Ecological data

None

Molecular structure data

5. Molecular property data:

1. Molar refractive index: 47.65

2. Molar volume (m³/mol）：193.8

3. isotonic specific volume (90.2K):446.6

4. Surface Tension (dyne/cm):28.1

5. Polarizability（10^-24cm³):18.89

Compute chemical data

4. Calculated chemical data:

1. Hydrophobic parameters Calculate reference value (XlogP）：3.5

2. Hydrogen Bonding Number of donors: 1

3. Hydrogen Bonding Number of receptors: 2

4. Rotatable Number of chemical bonds: 4

5. Topological molecules Polar surface area (TPSA）：37.3

6. Heavy atoms Quantity: 15

7. Surface charge ：0

8. Complexity ：203

9. Isotope atomic number:0

10. Determine the number of atomic stereocenters:0

11. Uncertain number of atomic stereocenters:1

12. Determine the number of stereocenters of chemical bonds:0

13. Uncertain number of chemical bond stereocenters:0

14. Number of covalent bond units: 1

Properties and stability

None

Storage method

None

Synthesis method

None

Purpose

None