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:96-70-8

MDL number:MFCD00069413

EINECS number:202-526-8

RTECS number:TY3605000

BRN number:None

PubChem ID:None

Physical property data

1. Properties: Undetermined

2. Density (g/mL, 20℃): 0.939

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

4. Melting point (oC): 41-44

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

6. Boiling point ( oC, 50mmHg): 178

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

None

Ecological data

None

Molecular structure data

1. Molar refractive index: 56.07

2. Molar volume (cm³/mol): 187.3

3. Isotonic specific volume (90.2K ): 446.9

4. Surface tension (dyne/cm): 32.3

5. Polarizability (10-24cm3): 22.22

Compute chemical data

1. Hydrophobic parameter calculation reference value (XlogP): 4

2. Number of hydrogen bond donors: 1

3. Number of hydrogen bond acceptors: 1

4. Number of rotatable chemical bonds: 2

5. Number of tautomers: 3

6. Topological molecular polar surface area (TPSA): 20.2

p>

7. Number of heavy atoms: 13

8. Surface charge: 0

9. Complexity: 157

10. Number of isotope atoms : 0

11. Determine the number of atomic stereocenters: 0

12. Uncertain number of atomic stereocenters: 0

13. Determine the chemical bond configuration Number of centers: 0

14. Number of uncertain 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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