4-Cyano-1-cyclohexene 4-Cyano-1-cyclohexene

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: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.