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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:94-60-0

MDL number:MFCD00001460

EINECS number:202-347-5

RTECS number:None

BRN number:1876703

PubChem number:24857214

Physical property data

1. Properties: colorless or slightly yellow liquid.

2. Density (g/mL, 20?): 1.111

3. Relative vapor density (g/mL, air=1): 6.9

4. Melting point (ºC): 24-27

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

6. Boiling point (ºC, 10mmHg): 132

7. Refractive index: 1.458

8. Flash point (ºC): Undetermined

9. Specific rotation (º): Undetermined

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

11. Vapor pressure (mmHg, 85ºC): 1

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) distribution coefficient: Undetermined

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

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

19. Solubility: Undetermined

Toxicological data

None

Ecological data

None

Molecular structure data

1. Molar refractive index: 49.57

2. Molar volume (cm³/mol): 181.6

3. Isotonic specific volume (90.2K ): 447.9

4. Surface tension (dyne/cm): 36.9

5. Polarizability (10-24cm3): 19.65

Compute chemical data

1. Reference value for hydrophobic parameter calculation (XlogP): 1.1

2. Number of hydrogen bond donors: 0

3. Number of hydrogen bond acceptors: 4

4. Number of rotatable chemical bonds: 4

5. Number of tautomers: none

6. Topological molecule polar surface area 52.6

7. Number of heavy atoms: 14

8. Surface charge: 0

9. Complexity: 192

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

Storage method

None

Synthesis method

None

Purpose

None

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