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:95-89-6

MDL number:MFCD00006143

EINECS number:202-463-6

RTECS number:UQ2462000

BRN number:None

PubChem number:24892646

Physical property data

1. Properties: Undetermined

2. Density (g/mL, 25℃): 1.181

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

4. Melting point (oC): 1.527

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

6. Boiling point (oC, 18mmHg): Not determined

7. Refractive index: 1.527

8. Flash point (oC): Not determined

9. Specific rotation (o) : Undetermined

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

11. Vapor pressure (mmHg,oC): Undetermined

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. Lower explosion limit (%, V/V): Undetermined

19. Solubility: Undetermined

Toxicological data

None yet

Ecological data

None yet

Molecular structure data

1. Molar refractive index: 36.98

2. Molar volume (cm³/mol): 120.3

3. Isotonic specific volume (90.2K ): 306.7

4. Surface tension (dyne/cm): 42.1

5. Polarizability (10-24cm3): 14.66

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: 2

4. Number of rotatable chemical bonds: 0

5. Number of tautomers: none

6. Topological molecule polar surface area 25.8

7. Number of heavy atoms: 9

8. Surface charge: 0

9. Complexity: 97.1

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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