3-aminopropionitrile

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:151-18-8

mdl number:mfcd00014820

einecs number:205-786-0

rtecs number:ug0350000

brn number:1698848

pubchem id:none

physical property data

1. physical property data:

1.characteristics: this product is liquid.

2 .refractive index (nd20): 1.4369

3.density (g/ml): 0.9584

4 .boiling point (ºc）：185

5 .boiling point (ºc,2.67kpa）：87-89

6 .boiling point (ºc,0.67kpa）：66-69

7 .boiling point (ºc,0.4kpa）：50-55

8.flash point (ºc):79-81ºc

9.saturated vapor pressure (kpa,38 -40ºc): 0.27

toxicological data

2. toxicological data:

1, acute toxicity: mouse transdermal ldlo: 12800 mg/kg;

mouse abdominal cavity ld50: 1152 mg/kg.

2. reproductive toxicity: rat oral tdlo: 5 gm/kg ;

mouse abdominal cavity tdlo: 1250 mg/kg.

ecological data

3. ecological data:

other harmful effect: this substance may be harmful to the environment, and special attention should be paid to water bodies.

molecular structure data

5. molecular property data:

1. molar refractive index:19.39

2. molar volume (m³ /mol):75.1

3. isotonic specific volume (90.2k): 188.8

4. surface tension (dyne/cm): 39.9

5. polarizability（10^-24cm³):7.68

compute chemical data

1. reference value for hydrophobic parameter calculation (xlogp): -1

2. number of hydrogen bond donors: 1

3. number of hydrogen bond acceptors: 2

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4. number of rotatable chemical bonds: 1

5. number of tautomers: none

6. topological molecule polar surface area 49.8

7. number of heavy atoms: 5

8. surface charge: 0

9. complexity: 49.2

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

stable under normal temperature and pressure.

incompatible materials:strong oxidants, strong acids, strong bases.

storage method

save in a dry and cool place

synthesis method

obtained from the amination of acrylonitrile. cool the dry autoclave to 35℃ or below, add acrylonitrile, diphenylamine, and tert-butyl alcohol in sequence, stir 5min, add liquid ammonia, control the temperature at 100-109℃, the pressure at about 1mpa, keep warm and stir 4h. cool to below 10℃ and stop stirring when the pressure drops to normal pressure. recover tert-butanol under reduced pressure at 65-70℃ (14.7-21.3kpa) to obtain crude product 3-aminopropionitrile, the crude product is distilled under reduced pressure and collected 66-105℃ (1.33-4.0kpa) fraction to obtain 3- aminopropionitrile.

purpose

used as organic synthesis and pharmaceutical intermediates.
intermediate for the synthesis of alanine and pantothenic acid; can be obtained by reduction1,3-diaminopropane; reacts with phosgene to produce isocyanate, which can further react with p-nitroaniline to produce a sweetener that is sweeter than sugar350 times; the hydrogen on ammonia can be substituted by aliphatic hydrocarbons, alicyclic hydrocarbons, aromatic hydrocarbons and heterocyclic rings to generate corresponding alkylaminopropionitrile;

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storage method

save in a dry and cool place

synthesis method

obtained from the amination of acrylonitrile. cool the dry autoclave to 35℃ or below, add acrylonitrile, diphenylamine, and tert-butyl alcohol in sequence, stir 5min, add liquid ammonia, control the temperature at 100-109℃, the pressure at about 1mpa, keep warm and stir 4h. cool to below 10℃ and stop stirring when the pressure drops to normal pressure. recover tert-butanol under reduced pressure at 65-70℃ (14.7-21.3kpa) to obtain crude product 3-aminopropionitrile, the crude product is distilled under reduced pressure and collected 66-105℃ (1.33-4.0kpa) fraction to obtain 3- aminopropionitrile.

purpose

used as organic synthesis and pharmaceutical intermediates.
intermediate for the synthesis of alanine and pantothenic acid; can be obtained by reduction1,3-diaminopropane; reacts with phosgene to produce isocyanate, which can further react with p-nitroaniline to produce a sweetener that is sweeter than sugar350 times; the hydrogen on ammonia can be substituted by aliphatic hydrocarbons, alicyclic hydrocarbons, aromatic hydrocarbons and heterocyclic rings to generate corresponding alkylaminopropionitrile;