Dibenzylamine Dibenzylamine

Structural formula

• Numbering system
• Physical property data
• Toxicological data
• Ecological data
• Molecular structure data
• Computing chemical data
• More
  • Properties and Stability
  • Storage method
  • Synthesis method
  • Purpose

Numbering system

CAS number:103-49-1

MDL number:MFCD00004770

EINECS number:203-117-7

RTECS number:None

BRN number:909664

PubChem number:24893752

Physical property data

1. Properties: colorless to yellow oily liquid

2. Density (g/mL, 20℃): 1.0256

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

4. Melting point (ºC): -26

5. Boiling point (ºC, normal pressure): 300

6 . Boiling point (ºC, 33.3KPa): 270

7. Refractive index: 1.5743

8. Flash point (ºC): 143

9. Specific rotation Degree (º): Undetermined

10. Autoignition point or ignition temperature (ºC): 425

11. Vapor pressure (mmHg, 20ºC): Undetermined

12. Saturated vapor pressure (kPa, ºC): 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

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

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

19. Solubility: Easily soluble in Alcohols and ethers are almost insoluble in water.

Toxicological data

1. Acute toxicity: Rat oral LD5O: 395mg/kg

Rabbit transdermal LD5O: >2000mg/kg

Ecological data

This substance is slightly hazardous to water.

Molecular structure data

1. Molar refractive index: 63.88

2. Molar volume (cm³/mol): 191.7

3. Isotonic specific volume (90.2K ): 483.9

4. Surface tension (dyne/cm): 40.5

5. Dielectric constant:

6. Dipole moment (10^-24cm³):

7. Polarizability: 25.32

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: 4

5. Number of tautomers: none

6. Topological molecule polar surface area 12

7. Number of heavy atoms: 15

8. Surface charge: 0

9. Complexity: 137

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

Avoid contact with oxidants, acidic substances, acidic chlorides, and acid anhydrides.

Storage method

Store in a cool, ventilated warehouse. Keep away from fire and heat sources. They should be stored separately from oxidants, acidic substances, acidic chlorides and acid anhydrides, and avoid mixed storage. Equipped with the appropriate variety and quantity of fire equipment. The storage area should be equipped with emergency release equipment and suitable containment materials.

Synthesis method

It is obtained by reacting benzyl chloride and liquid ammonia in ethanol.

Purpose

Organic synthesis intermediate, can be used to synthesize penicillin and rubber; curing agent for plastic curing, mainly used to produce efficient and non-toxic vulcanization accelerator tetrabenzylthiuram disulfide (TBZTD) and zinc dibenzyldithiocarbamate (ZBEC).