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:96-82-2

MDL number:MFCD00078147

EINECS number:202-538-3

RTECS number:None

BRN number:95054

PubChem number:24896313

Physical property data

1. Characteristics: White to off-white crystalline powder

2. Density (g/mL,20℃): Undetermined

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

4. Melting point (oC):113- 118

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

6. Boiling point (oC, KPa): Undetermined

7. Refractive index:26

8. Flashpoint (oC): Undetermined

9. Bixuan?Degree (o): 22.8

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

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

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

19. Solubility: Undetermined

Toxicological data

None

Ecological data

None

Molecular structure data

None

Compute chemical data

1. Reference value for hydrophobic parameter calculation (XlogP):-5

2. Number of hydrogen bond donors: 9

3. Number of hydrogen bond acceptors: 12

4. Number of rotatable chemical bonds: 8

5. Number of tautomers:

6. Topological molecular polar surface area (TPSA):218

7. Number of heavy atoms: 24

8. Surface charge: 0

9. Complexity: 406

10. Number of isotope atoms: 0

11. Determine the number of atomic stereocenters: 9

12. Number of uncertain atomic stereocenters: 0

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

14. Uncertain number of chemical bond stereocenters: 0

15. Number of covalent bond units: 1

Properties and stability

None

Storage method

None

Synthesis method

None

Purpose

None

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