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:82-62-2

MDL number:None

EINECS number:None

RTECS number:None

BRN number:None

PubChem ID:None

Physical property data

1. Physical property data

1. Character: Uncertain.

2. Density (g/mL,25/4℃): Unsure

3. Relative vapor density (g/mL,AIR=1): Unsure

4. Melting point (oC): Unsure

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

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

7. Refractive index: Uncertain

8. Flash Point (oC): Unsure

9. Specific optical rotation (o): Unsure

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

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

12. saturated vapor pressure (kPa,60oC): Unsure

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

14. Critical temperature (oC): Unsure

15. Critical pressure (KPa): Unsure

16. Oil and water (octanol/Log value of water) partition coefficient: Uncertain

17. Explosion limit (%,V/V): Unsure

18. Lower explosion limit (%,V/V): Unsure

19. Solubility: Uncertain.

Toxicological data

Acute toxicity:

Mouse veinLD50:56mg/kg

Ecological data

None yet

Molecular structure data

5. Molecular property data:

1. Molar refractive index:49.36

2. Molar volume (m³/mol）：135.5

3. isotonic specific volume (90.2K):385.3

4. Surface Tension (dyne/cm):65.3

5. Polarizability（10^-24cm³):19.56

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: 3

4. Number of rotatable chemical bonds: 0

5. Number of tautomers: 4

6. Topological molecule polar surface area 66

7. Number of heavy atoms: 13

8. Surface charge: 0

9. Complexity: 210

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

None yet

Storage method

None yet

Synthesis method

None yet

Purpose

None yet

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