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:94-45-1

MDL number:MFCD00005788

EINECS number:202-333-9

RTECS number:None

BRN number:None

PubChem number:24890970

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): 160-163

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

6. Boiling point ( oC, 8mmHg): Not determined

7. Refractive index: Not determined

8. Flash point (oC): Not determined

9. Specific rotation (o): Not determined

10. Autoignition point or ignition temperature (oC): Not determined

11. Vapor pressure (mmHg, 25oC): Not determined

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: 56.11

2. Molar volume (cm³/mol): 149.0

3. Isotonic specific volume (90.2K ): 410.7

4. Surface tension (dyne/cm): 57.6

5. Polarizability (10-24cm3): 22.24

Compute chemical data

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

2. Number of hydrogen bond donors: 1

3. Number of hydrogen bond acceptors: 4

4. Number of rotatable chemical bonds: 2

5. Number of tautomers: 2

6. Topological molecule polar surface area 76.4

7. Number of heavy atoms: 13

8. Surface charge: 0

9. Complexity: 179

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.

Storage method

Store 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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