2-Trifluoroethanol

1-phenyl-2,2,2-trifluoroethanol

Published by BDMAEE on 2024-03-28 | Permalink

Structural formula

Business number	04AM
Molecular formula	C8H7F3O
Molecular weight	176.14
label	1-phenyl-2,2,2-trifluoroethanol, (±)α-(trifluoromethyl)benzylalcohol, (R,S)-2,2,2-Trifluoro-1-phenyl-ethanol, 1-Phenyl-2,2,2-trifluorethanol, Benzenemethanol,α-(trifluoromethyl)-,(±)-, α-(Trifluoromethyl)benzylalcohol, (+/-)-ALPHA-(TRIFLUOROMETHYL)BENZYLALCOHOL, ALPHA-(TRIFLUOROMETHYL)BENZYL A

Numbering system

CAS number:340-05-6

MDL number:MFCD00004498

EINECS number:206-429-1

RTECS number:None

BRN number:3197623

PubChem ID:None

Physical property data

一 , physical property data

Traits ：Not available

Density (g/mL,25/4℃): 1.297

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

Melting point (ºC): Not available

Boiling point (ºC, normal pressure):64-65

Boiling point (ºC, 5.2kPa): Not available

Refraction Rate: 1.462

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: 37.79

2. Molar Volume (m³/mol）：136.8

3. isotonic specific volume (90.2K):322.8

4. Surface Tension (dyne/cm): 30.9

5. Polarizability(10^-24cm³):14.98

Compute chemical data

1. Reference value for hydrophobic parameter calculation (XlogP): None

2. Number of hydrogen bond donors: 1

3. Number of hydrogen bond acceptors: 4

4. Number of rotatable chemical bonds: 1

5. Number of tautomers: none

6. Topological molecule polar surface area 20.2

7. Number of heavy atoms: 12

8. Surface charge: 0

9. Complexity: 138

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

2,2,2-Trifluoroethanol 2,2,2-Trifluoroethanol

Published by BDMAEE on 2024-01-05 | Permalink

Structural formula

Business number	01KC
Molecular formula	C2H3F3O
Molecular weight	100.04
label	trifluoroethanol, 2,2,2-Trifluoroethanol, Trifluoroethyl alcohol, CF3CH2OH, advanced solvents, Advanced instrument cleaning agent, Introduction agent

Numbering system

CAS number:75-89-8

MDL number:MFCD00004672

EINECS number:200-913-6

RTECS number:KM5250000

BRN number:1733203

PubChem number:24890367

Physical property data

1. Properties: colorless liquid^[1]

2. Melting point (℃): -43.5^[2]

3. Boiling point (℃): 103~105 (98.7kPa)^[3]

4. Relative density (water=1): 1.288~1.373^[4]

5. Relative vapor density (air=1): 3.45^[5]

6. Saturated vapor pressure (kPa ): 9.31 (25℃)^[6]

7. Octanol/water partition coefficient: 0.41^[7]

8. Flash point (℃): 29.44 (CC) ^[8]

9. Explosion limit (%): 42^[9]

10. Lower explosion limit (%): 5.5^[10]

11. Solubility: miscible with water and most organic solvents. ^[11]

12. Relative density (25℃, 4℃): 1.3816

13. Gas phase standard claims heat (enthalpy) (kJ·mol ^-1): -878.81

14. Liquid phase standard claims heat (enthalpy) (kJ·mol^-1): -922.78

Toxicological data

1. Skin/eye irritation

Standard Draize test: rabbit, skin contact: 750μg/24H, severity of reaction: severe.

Standard Draize test: Rabbit, eye contact: 20mg/24H, severity of reaction: moderate.

Standard Draize test: Rabbit, eye contact: 100mg/20s, severity of reaction: severe.

2. Acute toxicity: Rat oral LD50: 240mg/kg; Rat skin contact LD50: 1680mg/kg; Rabbit skin contact LD50: 390μL/kg; Rat inhalation LC50 : 470ppm/6H;

3. Toxic by inhalation, oral administration or contact with skin. Irritating to eyes and skin.

4. Acute toxicity ^[12]

LD50: 240mg/kg (rat oral); 1680mg/kg (rat transdermal); 366mg/kg (mouse oral)

LC50: 2900mg/m³ (mouse inhalation, 2h)

5. Irritation^[13]

Rabbit transdermal: 0.75mg (24h), severe irritation.

Rabbit eye: 100mg (20s), severe irritation.

Ecological data

Slightly hazardous to water, avoid contact of undiluted or large quantities of product with groundwater, waterways or sewage systems.

Molecular structure data

1. Molar refractive index: 13.30

2. Molar volume (cm³/mol): 75.4

3. etc.�Specific volume (90.2K): 152.0

4. Surface tension (dyne/cm): 16.5

5. Polarizability (10^-24 cm³): 5.27

Compute chemical data

1. Reference value for hydrophobic parameter calculation (XlogP): None

2. Number of hydrogen bond donors: 1

3. Number of hydrogen bond acceptors: 4

4. Number of rotatable chemical bonds: 0

5. Number of tautomers: none

6. Topological molecule polar surface area 20.2

7. Number of heavy atoms: 6

8. Surface charge: 0

9. Complexity: 38.5

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

1. Stability^[14] Stable

2. Incompatible substances^[15] Strong oxidants, strong alkali, potassium, sodium

3. Avoid humid conditions ^[16] Humid air

4. Polymerization hazard^[17] No polymerization

5. Decomposition products^[18] Hydrogen fluoride

Storage method

Storage Precautions^[19] Store in a cool, dry and well-ventilated warehouse. Keep away from fire and heat sources. The storage temperature should not exceed 37°C and the container should be kept sealed. It should be stored separately from oxidants, alkalis, active metal powders, etc., and avoid mixed storage. Use explosion-proof lighting and ventilation facilities. It is prohibited to use mechanical equipment and tools that are prone to sparks. The storage area should be equipped with emergency release equipment and suitable containment materials.

Synthesis method

None

Purpose

1. As an introduction agent for trifluoroethyl and trifluoroethoxy agents, the synthetic anesthetics Fluroxene, Isoflurane and Desflurane, and the central nervous system stimulant Flurotidine Flowotyl, proton pump blocker Lansoprazol (PP inhibitor), antiarrhythmic drug Flecamide, analgesic benzodiazepine (Quazepam), dysuria treatment Drug KMD-3213, herbicide Triflusulfuronmethyl. Used as a high-grade solvent with excellent performance, high-grade instrument cleaning agent, and raw material for organic synthesis.

2. Used in drug manufacturing and as organic solvents. ^[20]