N,N-Diethylethylenediamine N,N-Diethylethylenediamine

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:100-36-7

MDL number:MFCD00008176

EINECS number:202-844-7

RTECS number:KV3500000

BRN number:605299

PubChem ID:None

Physical property data

1. Properties: colorless liquid.

2. Density (g/mL, 20℃): 0.82

3. Relative vapor density (g/mL, air=1): 4.00

4. Melting point (ºC): <-70

5. Boiling point (ºC, normal pressure): 145.2

6. Boiling point (ºC, 3mmHg): Undetermined

7. Refractive index: 1.436

8. Flash point (ºC): 46.1

9. Specific rotation (º): Undetermined

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

11. Vapor pressure (mmHg, 20ºC): Not determined

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 Determined

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

19. Solubility: Miscible with water.

Toxicological data

Acute toxicity: rat oral LD50: 2830mg/kg; mouse peritoneal cavity LD50: 300mg/kg; rabbit skin contact LD50: 820μL/kg;

Ecological data

This substance is slightly hazardous to water.

Molecular structure data

1. Molar refractive index: 37.10

2. Molar volume (cm³/mol): 138.5

3. Isotonic specific volume (90.2K ): 325.5

4. Surface tension (dyne/cm): 30.5

5. Dielectric constant:

6. Dipole moment (10^-24cm³):

7. Polarizability: 14.70

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: 2

4. Number of rotatable chemical bonds: 4

5. Number of tautomers: none

6. Topological molecule polar surface area 29.3

7. Number of heavy atoms: 8

8. Surface charge: 0

9. Complexity: 41.8

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 strong oxidants and acids.

Storage method

Store in a cool, ventilated warehouse. Keep away from fire and heat sources. The storage temperature should not exceed 30℃. They should be stored separately from oxidants and acids, 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

It is obtained by hydrolysis, addition and degradation of acrylonitrile; another production method is to obtain this product by hydrogenating ethylenediaminoacetonitrile.

Purpose

It is used in medicine to synthesize procainamide hydrochloride, chloroprocaine hydrochloride, cinchaine hydrochloride, and tiapride hydrochloride. Used as an intermediate in organic synthesis.