Isocapronitrile

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:542-54-1

MDL number:None

EINECS number:208-817-6

RTECS number:YV8588000

BRN number:1698246

PubChem ID:None

Physical property data

1. Properties: colorless liquid

2. Density (g/ cm³, 25/4℃): 0.803

3. Relative Vapor density (g/cm³, air=1): Undetermined

4. Melting point (ºC): -51

5. Boiling point (ºC , normal pressure): 159

6. Boiling point (ºC, 66.70kPa): Undetermined

7. Refractive index _(n²⁰_D): 1.4059

8. Flash point (ºC): 45

9. Specific rotation (º): Undetermined

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

11. Vapor pressure (kPa, 25ºC): Undetermined

12. Saturated vapor pressure (kPa, 55.1ºC): 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

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

19. Solubility: Insoluble in water, miscible in ethanol, ether, slightly Soluble in carbon tetrachloride.

Toxicological data

1. Acute toxicity: Mouse oral LD50: 488mg/kg, no details except lethal dose;

Rabbit subcutaneous LDLo: 89mg/kg, trembling, difficulty breathing;

Frog subcutaneous LDLo: 1600mg/kg, peripheral nerves and sensation – spastic paralysis or insensibility, causing cardiac changes, respiratory depression;

Ecological data

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

Molecular structure data

1. Molar refractive index: 29.71

2. Molar volume (cm³/mol): 121.3

3. Isotonic specific volume (90.2K): 276.5

4. Surface tension (dyne/cm): 26.9

5. Polarizability (10^-24cm³): 11.78

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: 2

5. Number of tautomers: none

6. Topological molecule polar surface area 23.8

7. Number of heavy atoms: 7

8. Surface charge: 0

9. Complexity: 75.4

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. Exist in smoke.

Storage method

This product should be sealed and stored in a cool place.

Synthesis method

None yet

Purpose

Used in organic synthesis.

Resource:allhdi.com