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:97-24-5

MDL number:MFCD00031479

EINECS number:202-568-7

RTECS number:SN0350000

BRN number:None

PubChem ID:None

Physical property data

1. Characteristics: Undetermined

2. Density (g/mL, 20℃): Undetermined

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

4. Melting point (oC): 175

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): Not determined

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

11. Vapor pressure (mmHg, 20.2oC): 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

Acute toxicity: mouse peritoneal cavity LDL0: 250mg/kg;

Ecological data

None

Molecular structure data

1. Molar refractive index: 72.18

2. Molar volume (cm³/mol): 180.7

3. Isotonic specific volume (90.2K ): 534.5

4. Surface tension (dyne/cm): 76.4

5. Polarizability (10-24cm3): 28.61

Compute chemical data

1. Reference value for hydrophobic parameter calculation (XlogP): 4.5

2. Number of hydrogen bond donors: 2

3. Number of hydrogen bond acceptors: 3

4. Number of rotatable chemical bonds: 2

5. Number of tautomers: 5

6. Topological molecule polar surface area 65.8

7. Number of heavy atoms: 17

8. Surface charge: 0

9. Complexity: 231

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. Uncertain number of stereocenters of chemical bonds: 0

15. Covalency??Number of units: 1

Properties and stability

None

Storage method

None

Synthesis method

None

Purpose

None

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