3-Hydroxypropionitrile 3-Hydroxypropionitrile

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:109-78-4

MDL number:MFCD00002826

EINECS number:203-704-8

RTECS number:MU5250000

BRN number:635773

PubChem number:24854166

Physical property data

1. Properties: colorless to light yellow liquid.

2. Density (g/mL, 25/4℃): 1.0404

3. Relative vapor density (g/mL, air=1): 2.45

4. Melting point (ºC): -46

5. Boiling point (ºC, normal pressure, decomposition): 220

6. Refractive index: 1.4250

7. Flash point (ºC): >110

8. Vapor pressure (kPa, 117ºC): 2.67

9. Vapor pressure (kPa, 122ºC): 3.07

10. Heat of evaporation (KJ/mol): 56.1

11. Solubility: miscible with water, acetone, methyl ethyl ketone, and ethanol. Slightly soluble in ether, insoluble in benzene, petroleum ether, carbon disulfide and carbon tetrachloride.

Toxicological data

1. Acute toxicity: rat oral LD50: 10000mg/kg; mouse oral LD50: 1800mg/kg

2. Can be absorbed through the skin. The LD50 of subcutaneous injection in mice is 2539.82mg/kg. Rats and guinea pigs inhaled the saturated vapor for 8 hours and showed no toxic reaction.

Ecological data

This substance is harmful to the environment, and special attention should be paid to the pollution of water bodies.

Molecular structure data

1. Molar refractive index: 17.39

2. Molar volume (cm³/mol): 68.9

3. Isotonic specific volume (90.2K ): 176.5

4. Surface tension (dyne/cm): 42.9

5. Polarizability (10^-24cm³): 6.89

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: 1

5. Number of tautomers: none

6. Topological molecule polar surface area 44

7. Number of heavy atoms: 5

8. Surface charge: 0

9. Complexity: 51.2

10. Isotope��Number of atoms: 0

11. Determined number of atomic stereocenters: 0

12. Uncertain number of atomic stereocenters: 0

13. Determined number of stereocenters of chemical bonds: 0

14. Number of uncertain stereocenters of chemical bonds: 0

15. Number of covalent bond units: 1

Properties and stability

Avoid contact with humid air. It is prohibited to come into contact with oxidants, humid air, acids, and alkalis.

Storage method

Store in a cool, dry, well-ventilated warehouse. Keep away from fire and heat sources. Keep container tightly sealed. They should be stored separately from oxidants, acids, etc., 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

Originated from the hydration of acrylonitrile. Another preparation method is obtained by reacting 2-chloroethanol with sodium cyanide.

Refining method: Decomposition occurs during atmospheric distillation, so it should be refined by vacuum distillation.

Purpose

Intermediate for the manufacture of acrylic esters and solvent for cellulose esters and inorganic salts. Benzene can also be selectively separated from a mixture of benzene and cyclohexane.