Allyl cyanide Allyl cyanide

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:109-75-1

MDL number:MFCD00001962

EINECS number:203-701-1

RTECS number:EM8050000

BRN number:605352

PubChem number:24847509

Physical property data

1. Properties: colorless liquid with unpleasant odor.

2. Relative vapor density (g/mL, air=1): 0.834

3. Melting point (ºC): 87

4. Boiling point (ºC , normal pressure): 116-119

5. Boiling point (ºC, kPa): Undetermined

6. Refractive index: 1.406

7. Flash point (ºC): 23

8. Specific optical rotation (º): Undetermined

9. Autoignition point or ignition temperature (ºC): Undetermined

10. Vapor pressure (mmHg, 25ºC): Undetermined

11. Saturation vapor pressure (kPa, ºC): Undetermined

12. Heat of combustion (KJ/mol): Undetermined

13. Critical temperature (ºC): Undetermined

14. Critical pressure (KPa): Undetermined

15. Oil and water (octanol/ Log value of the distribution coefficient of water): Undetermined

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

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

18. Solubility: Slightly soluble in water, miscible in ethanol and ether.

Toxicological data

1. Acute toxicity: Rat oral LD50: 115mg/kg

Guinea pig inhalation LC50: 2500mg/m3, 4 hours

Ecological data

Substances are harmful to water bodies.

Molecular structure data

5. Molecular property data:

1. Molar refractive index: 20.21

2. Molar volume (cm³/mol): 83.0

3. Isotonic specific volume (90.2K)���188.5

4. Surface tension (dyne/cm): 26.6

5. Polarizability (10^-24cm³): 8.01

Compute chemical data

1. Reference value for hydrophobic parameter calculation (XlogP): None

2. Number of hydrogen bond donors: 0

3. Number of hydrogen bond acceptors: 1

4. Number of rotatable chemical bonds: 1

5. Number of tautomers: none

6. Topological molecule polar surface area 23.8

7. Number of heavy atoms: 5

8. Surface charge: 0

9. Complexity: 65

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

1. Prohibit contact with strong oxidants, strong acids, strong bases, and strong reducing agents.

2. Highly flammable, harmful in contact with skin, irritating to eyes and skin.

Storage method

1. 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, acids, alkalis, and food chemicals, 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

Obtained from the reaction of allyl bromide and cuprous cyanide.

Purpose

1. Used in organic synthesis and as polymerization cross-linking agent.