Isocapronitrile
Structural formula
| Business number | 05LJ |
|---|---|
| Molecular formula | C6H11N |
| Molecular weight | 97.16 |
| label |
4-methylvaleronitrile, isopentane cyanide, Isoamyl cyanide, 4-Methylvaleronitrile, 4-Methyl-n-valeronitrile, Isoamyl cyanide, synthetic raw materials, Intermediates |
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 (n20D): 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.
