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:96-81-1

MDL number:MFCD00066066

EINECS number:202-537-8

RTECS number:None

BRN number:None

PubChem ID:None

Physical property data

1. Character: white crystal

2. Density (g/mL, 20℃): Undetermined

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

4. Melting point (oC): Undetermined

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

6. Boiling point ( oC, KPa): Not determined

7. Refractive index: Not determined

8. Flash point (oC): Not determined

9. Specific rotation (o): -16–20

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

None

Molecular structure data

1. Molar refractive index: 39.58

2. Molar volume (cm³/mol): 145.3

3. Isotonic specific volume (90.2K ): 360.2

4. Surface tension (dyne/cm): 37.6

5. Polarizability (10-24cm3): 15.69

Compute chemical data

1. Reference value for hydrophobic parameter calculation (XlogP): None

2. Number of hydrogen bond donors: 2

3. Number of hydrogen bond acceptors: 3

4. Number of rotatable chemical bonds: 3

5. Number of tautomers: 2

6. Topological molecule polar surface area 66.4

7. Number of heavy atoms: 11

8. Surface charge: 0

9. Complexity: 165

10. Number of isotope atoms: 0

11. Determine the number of atomic stereocenters: 1

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

None

Storage method

Seal and store dry at -0oC.

Synthesis method

None

Purpose

1. Biochemical research.

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