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:94-92-8

MDL number:MFCD00048073

EINECS number:202-375-8

RTECS number:None

BRN number:None

PubChem ID:None

Physical property data

1. Properties: powder

2. Density (g/mL, 20℃): Undetermined

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

4. Melting point (oC): 70-73

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

6. Boiling point ( oC, mmHg): 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 (mmHg,oC): Undetermined

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

19. Solubility: Undetermined

Toxicological data

None

Ecological data

Slightly harmful to water.

Molecular structure data

1. Molar refractive index: 79.32

2. Molar volume (cm³/mol): 221.7

3. Isotonic specific volume (90.2K ): 575.4

4. Surface tension (dyne/cm): 45.3

5. Polarizability (10-24cm3): 31.44

Compute chemical data

1. Reference value for hydrophobic parameter calculation (XlogP): 4.3

2. Number of hydrogen bond donors: 2

3. Number of hydrogen bond acceptors: 2

4. Number of rotatable chemical bonds: 5

5. Number of tautomers: none

6. Topological molecule polar surface area 24.1

7. Number of heavy atoms: 18

8. Surface charge: 0

9. Complexity: 205

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 oxides.

StorageLaw

Stored sealed in a cool, dry place. Make sure the workspace has good ventilation. Keep away from sources of fire and store away from oxidizing agents.

Synthesis method

None

Purpose

None

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