Cyclohexanone oxime Cyclohexanone oxime

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:100-64-1

MDL number:MFCD00001660

EINECS number:202-874-0

RTECS number:GW1925000

BRN number:1616769

PubChem ID:None

Physical property data

1. Properties: White prismatic crystals.

2. Density (g/mL, 20℃): Undetermined

3. Relative vapor density (g/mL, air=1): Undetermined

4. Melting point (ºC): 88-92

5. Boiling point (ºC, normal pressure): 206-210

6. Boiling point (ºC, KPa): Undetermined

7. Refractive index: Undetermined

8. Flash point (ºC): 90

9. Specific rotation (º): Undetermined

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10. Autoignition point or ignition temperature (ºC): Not determined

11. Vapor pressure (mmHg, ºC): Not determined

12. Saturated vapor pressure (kPa, ºC):

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) distribution coefficient: Undetermined

17. Explosion upper limit (%, V/V ): Undetermined

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

19. Solubility: soluble in water; ethanol; ether; methanol.

Toxicological data

1. Acute toxicity: Rat oral LD: >500mg/kg; Mouse peritoneal cavity LD50: 250mg/kg; Mouse route unknown LD50: 710mg/kg; 2. Other multiple dose toxicity: Rat oral TDLo: 250mg /kg/2W-i; rats TDLO: 1625mg/kg/13W-I; rats inhaled TCLO: 1mg/m3/24H/90d-C; mice passing TDLO: 175mg/kg/2W-C;   Oral TDLo in mice: 26117mg/kg/13W-C; 3. Mutagenicity: Mutation experiment in mammalian somatic cells: mouse lymphocytes, 1938 mg/L;

Ecological data

This substance is slightly hazardous to water.

Molecular structure data

1. Molar refractive index: 31.54

2. Molar volume (cm³/mol): 102.20

3. Isotonic specific volume (90.2K ): 256.6

4. Surface tension (dyne/cm): 39.7

5. Dielectric constant:

6. Dipole moment (10^-24cm³):

7. Polarizability: 12.50

Compute chemical data

1. Reference value for hydrophobic parameter calculation (XlogP): 1.2

2. Number of hydrogen bond donors: 1

3. Number of hydrogen bond acceptors: 2

4. Number of rotatable chemical bonds: 0

5. Number of tautomers: 3

6. Topological molecule polar surface area 32.6

7. Number of heavy atoms: 8

8. Surface charge: 0

9. Complexity: 90.7

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

Avoid contact with oxidizing agents.

Storage method

Store in a cool, ventilated warehouse. Keep away from fire and heat sources. should be kept away from oxidizer, do not store together. Keep sealed. Use explosion-proof lighting and ventilation facilities. It is prohibited to use mechanical equipment and tools that are prone to sparks. The storage area should be equipped with emergency release equipment and suitable containment materials.

Synthesis method

Cyclohexanone oxime is an intermediate product in the production process of caprolactam.

Purpose

Used in organic synthesis.