cycloheptatrienone

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:539-80-0

MDL number:MFCD00014331

EINECS number:208-725-6

RTECS number:None

BRN number:1902335

PubChem number:24847009

Physical property data

1. Character: Undetermined

2. Density (g/ cm³,25/4):1.091

3. Relative vapor density (g/cm³,AIR=1): Undetermined

4. Melting point (ºC):-7

5. Boiling point (ºC,Normal pressure):113

6. Boiling point (ºC,8kPa): Undetermined

7. Refractive index:1.615

8. Flash Point (ºC):110

9. Specific optical rotation (º): Undetermined

10. Autoignition point or ignition temperature (ºC): Undetermined

11. Vapor pressure (kPa,25ºC): Undetermined

12. Saturation vapor pressure (kPa,55.1ºC): Undetermined

13. Heat of combustion (KJ/mol): Undetermined

14. Critical temperature (ºC): Undetermined

15. Critical pressure (KPa): Undetermined

16. Oil and water (octanol/Log value of water) partition coefficient: Undetermined

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

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

19. Solubility:Undetermined

Toxicological data

None

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: 31.22

2. Molar volume (m³/mol ): 100.5

3. isotonic specific volume (90.2K):248.7

4. Surface Tension (dyne/cm):37.4

5. Polarizability（10^-24cm³):12.37

Compute chemical data

1. Reference value for hydrophobic parameter calculation (XlogP): 1.6

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 17.1

7. Number of heavy atoms: 8

8. Surface charge: 0

9. Complexity: 155

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

Use and store according to specifications, no decomposition will occur, and avoid contact with oxides

Storage method

-20°C Store in a cool, dry, well-ventilated warehouse. Keep away from fire and heat sources. Avoid direct sunlight. Packaging Sealed. They should be stored separately from acids and food chemicals, and mixed storage should be avoided. Suitable materials should be provided in the storage area to contain leaks.

Synthesis method

None

Purpose

None