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:53-70-3

MDL number:MFCD00003708

EINECS number:200-181-8

RTECS number:HN2625000

BRN number:1912416

PubChem ID:None

Physical property data

1. Properties: Flake and leaf-shaped crystals are obtained from acetic acid. The crystals are monoclinic or orthorhombic. sublimation.

2. Density (g/mL, 25/4℃): 1.232

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

4. Melting point (oC): 266~267

5. Boiling point (oC, normal pressure): 524

6. Boiling point (oC, 5.2kPa): Undetermined

7. Refractive index: Undetermined

8. Flash point (oC): Undetermined

9. Specific rotation (o): [α] _D¹⁸ +10.9° (C=0.4, in ethanol)

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

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

12. Saturated vapor pressure (kPa, 60oC): Undetermined

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

14. Critical temperature (oC): Undetermined

15. Critical pressure (KPa): Undetermined

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

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

18. Explosion lower limit (%, V /V): Undetermined

19. Solubility: Soluble in petroleum ether, acetone, acetic acid, benzene, toluene, xylene and oils, slightly soluble in ethanol and ether, insoluble in water.

Toxicological data

None

Ecological data

None

Molecular structure data

1. Molar refractive index: 97.62

2. Molar volume (cm³/mol): 225.8

3. Isotonic specific volume (90.2K ): 622.6

4. Surface tension (dyne/cm): 57.7

5. Dielectric constant (F/m): 3.36

6. Extreme Chemical rate (10-24cm³): 38.70

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: 0

4. Number of rotatable chemical bonds: 0

5. Number of tautomers: None

6. Topological molecule polar surface area 0

7. Number of heavy atoms: 22

8. Surface charge: 0

9. Complexity: 361

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10. Number of isotope atoms: 0

11. Number of determined atomic stereocenters: 0

12. Number of uncertain atomic stereocenters: 0

13. Determine the number of stereocenters of chemical bonds: 0

14. Uncertain number of stereocenters of chemical bonds: 0

15. Number of covalent bond units: 1

Properties and stability

1. Exist in mainstream smoke.

2. IARC carcinogenicity assessment: sufficient evidence.

Storage method

This product should be sealed and stored in a cool place.

Synthesis method

It is prepared using methyldinaphthyl ketone as raw material.

Purpose

For biochemical research. Carcinogens.

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