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:50-48-6

MDL number:None

EINECS number:200-041-6

RTECS number:None

BRN number:None

PubChem ID:None

Physical property data

1. Properties: Uncertain

2. Density (g/mL, 25/4℃): Uncertain

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

4. Melting point (oC): 196-197°C

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

6. Boiling point (oC, 5.2 kPa): Uncertain

7. Refractive index: Uncertain

8. Flash point (oC): Uncertain

9. Specific optical rotation (o): Uncertain

10. Autoignition point or ignition temperature (oC): Uncertain

11. Vapor pressure (kPa, 25 oC) : Uncertain

12. Saturated vapor pressure (kPa, 60 oC): Uncertain

13. Heat of combustion (KJ/mol): Uncertain

14. Critical temperature (oC): Uncertain

15. Critical pressure (KPa): Uncertain

16. Log value of oil-water (octanol/water) partition coefficient: Uncertain OK

17. Explosion upper limit (%, V/V): Uncertain

18. Explosion lower limit (%, V/V): Uncertain

19. Solubility: water solubility 9.7 mg/mL

Toxicological data

None

Ecological data

None

Molecular structure data

1. Molar refractive index: 88.7

2. Molar volume (cm³/mol): 262.7

3. Isotonic specific volume (90.2K ): 684.4

4. Surface tension (dyne/cm): 47.3

5. Polarizability (10-24cm3): 35.16

Compute chemical data

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

2. Number of hydrogen bond donors: 0

3. Number of hydrogen bond acceptors: 1

4. Number of rotatable chemical bonds: 3

5. Number of tautomers: none

6. Topological molecule polar surface area 3.2

7. Number of heavy atoms: 21

8. Surface charge: 0

9. Complexity: 331

10. Number of isotope atoms: 0

11. Determine the atomic stereocenterQuantity: 0

12. Uncertain number of atomic stereocenters: 0

13. Determined number of chemical bond stereocenters: 0

14. No Determine the number of stereocenters of chemical bonds: 0

15. The number of covalent bond units: 1

Properties and stability

None

Storage method

None

Synthesis method

None

Purpose

None

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