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:92-83-1

MDL number:MFCD00005055

EINECS number:202-194-4

RTECS number:ZD5520000

BRN number:133939

PubChem number:24902135

Physical property data

1. Properties: White fine crystals.

2. Density (g/mL, 25/4℃): Undetermined

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

4. Melting point (oC): 100.5

5. Boiling point (oC, normal pressure): 310~312℃ (sublimation at 315℃)

6. Boiling point (oC ,5.2kPa): Not determined

7. Refractive index: Not determined

8. Flash point (oC): Not determined

9. Specific rotation (o): Undetermined

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

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. Log value of oil-water (octanol/water) partition coefficient: Undetermined

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

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

19. Solubility: Soluble in ether , benzene, acetic acid, chloroform and petroleum, slightly soluble in ethanol, insoluble in water.

Toxicological data

None

Ecological data

None

Molecular structure data

1. Molar refractive index: 55.40

2. Molar volume (cm³/mol): 157.1

3. Isotonic specific volume (90.2K ): 411.3

4. Surface tension (dyne/cm): 47.0

5. Polarizability (10-24cm3): 21.96

Compute chemical data

1. Reference value for hydrophobic parameter calculation (XlogP): 3.5

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 9.2

7. Number of heavy atoms: 14

8. Surface charge: 0

9. Complexity: 181

10. Number of isotope atoms: 0

11. Determine the number of atomic stereocenters: 0

12. Uncertain atoms?Number of 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

None

Storage method

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

Synthesis method

None

Purpose

Organic Synthesis. ?

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