3-aminopropionitrile

3-aminopropionitrile structural formula

Structural formula

Business number 03YP
Molecular formula C3H6N2
Molecular weight 70.09
label

β-Aminopropionitrile,

β-amine propionitrile,

beta-Cyanoethylamine,

N-(2-Cyanoethyl)amine

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. Polarizability10-24cm3):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

p>

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;

ONT-SIZE: 9pt; FONT-FAMILY: 宋体; mso-ascii-font-family: Verdana; mso-hansi-font-family: Verdana; mso-bidi-font-family: Tahoma; mso-font-kerning: 1.0pt ; mso-ansi-language: EN-US; mso-fareast-language: ZH-CN; mso-bidi-language: AR-SA”>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;

This article is from the Internet, does not represent the position of Toluene diisocyanate reproduced please specify the source.https://www.chemicalchem.com/archives/28037

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