Structural formula
| Business number | 02HY |
|---|---|
| Molecular formula | C7H9N |
| Molecular weight | 107.15 |
| label |
3-cyclohexene-1-nitrile, 3-Cyclohexene-1-carbonitrile, 3-Cyclohexenecyanide, 1,2,3,6-Tetrahydrobenzonitrile, timtec-bb sbb007998, 3-cyclohexene-1-carboxylic acid nitrile, 3-cyclohexene carbonitrile, 3-cyclohexenecyanide, 3-cyclohexene-1-carbonitrile, 4-cyanocyclohexene, 4-cyanocyclohexene-1, 4-cyano-1-cyclohexene |
Numbering system
CAS number:100-45-8
MDL number:MFCD00013778
EINECS number:None
RTECS number:GW2625000
BRN number:None
PubChem number:24848505
Physical property data
1. Properties: liquid.
2. Density (g/mL, 20℃): 0.96
3. Relative vapor density (g/mL, air=1): Undetermined
4. Melting point (ºC): Undetermined
5. Boiling point (ºC, normal pressure): Undetermined
6. Boiling point (ºC, 0.7mmHg): 60
7. Refractive index: Undetermined
8. Flash point (ºC): 65
9. Specific rotation (º): Undetermined
10. Autoignition point or ignition temperature (ºC): Not determined
11. Vapor pressure (mmHg, ºC): Not determined
12. Saturated vapor pressure (kPa, ºC): 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: Soluble in some organic solvents.
Toxicological data
Acute toxicity: Rat oral LD50: 460mg/kg; Rat inhalation LCL0: 124ppm/4H; Rabbit skin contact LD50: 9460μL/kg;
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: 32.23
2, Molar volume (cm3/mol): 113.2
3, Isotonic specific volume (90.2K): 275.6
4. Surface tension (dyne/cm): 35.0
5. Dielectric constant:
6. Dipole moment (10-24 cm3):
7. Polarizability: 12.78
Compute chemical data
1. Reference value for hydrophobic parameter calculation (XlogP): 1.5
2. Number of hydrogen bond donors: 0
3. Number of hydrogen bond acceptors: 1
4. Number of rotatable chemical bonds: 0
5. Number of tautomers: none
6. Topological molecule polar surface area 23.8
7. Number of heavy atoms: 8
8. Surface charge: 0
9. Complexity: 138
10. Number of isotope atoms: 0
11. Determine the number of atomic stereocenters: 0
12. Uncertain number of atomic stereocenters: 1
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
Avoid contact with strong oxidants and strong alkali.
Storage method
Store in a cool, ventilated warehouse. Keep away from fire and heat sources. Protect from direct sunlight. Keep container sealed and strictly prohibited from contact with air. They should be stored separately from oxidants, alkalis, and food chemicals, 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
None yet
Purpose
Used in organic synthesis.
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