3-iodoaniline structural formula

3-iodoaniline structural formula

Structural formula

Business number 06SR
Molecular formula C6H6IN
Molecular weight 219.02






Numbering system

CAS number:626-01-7

MDL number:MFCD00007781

EINECS number:210-922-7

RTECS number:BY3750000

BRN number:636058

PubChem number:24896111

Physical property data

1. Characteristics: colorless or brown low melting point solid.

2. Density (g/mL,25/4): 1.82

3. Relative vapor density (g/mL,AIR=1): 7.55

4. Melting point (ºC):21-24

5. Boiling point (ºC,Normal pressure): 271

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

7. Refractive index: 1.682

8. Flash point (ºC): 124

9. Specific optical rotation (º): Undetermined

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

11. Vapor pressure (kPa,25ºC): 0.007

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

13. Heat of combustion (KJ/mol): 51.0

14. Critical temperature (ºC): Undetermined

15. Critical pressure (KPa): Undetermined

16. Oil and water (octanol/Log value of water) partition coefficient: 2.74

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

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

19. Solubility: Insoluble in water.

Toxicological data

1, acute toxicity: mice (intravenous) LD50: 100mg/kg

Rat (peritoneal)LD50 274mg /kg

Since the LD50 of table salt is 3,000 mg/kg, the acute toxicity of BPA is the same as that of table salt.

Ecological data

For products that are slightly harmful to water, do not let large amounts of products come into contact with groundwater, waterways or sewage systems. Do not discharge materials into the surrounding environment without government permission.

Molecular structure data

1. Moore refraction Rate: 43.39

2. Molar volume (cm3/mol):113.7

3. isotonic ratio (90.2K):308.7

4. Surface Tension (dyne/cm):54.1

5. Polarization Rate10-24cm3):17.20

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: 1

4. Number of rotatable chemical bonds: 0

5. Number of tautomers: none

6. Topological molecule polar surface area 26

7. Number of heavy atoms: 8

8. Surface charge: 0

9. Complexity: 74.9

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

Keep away from oxides, light.

Storage method

Store in an airtight container, protected from light, and refrigerated. Store away from oxidizing agents.

Synthesis method

None yet


None yet


BDMAEE:Bis (2-Dimethylaminoethyl) Ether

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