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