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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:96-15-1

MDL number:MFCD00008147

EINECS number:202-483-5

RTECS number:None

BRN number:1718806

PubChem number:24853176

Physical property data

1. Properties: colorless liquid.

2. Density (g/mL, 20?): 0.738

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

4. Melting point (ºC): Undetermined

5. Boiling point (ºC, normal pressure): 94-97

6. Boiling point (ºC, kPa): Undetermined

p>

7. Refractive index _(n²⁰_D): 1.4116

8. Flash point (ºC ): 3

9. Specific optical 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. Oil and water (octanol/water) Log value of distribution 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: 28.70

2. Molar volume (cm³/mol): 115.1

3. Isotonic specific volume (90.2K ): 257.4

4. Surface tension (dyne/cm): 25.0

5. Polarizability (10-24cm3): 11.38

Compute chemical data

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

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: none

6. Topological molecule polar surface area 26

7. Number of heavy atoms: 6

8. Surface charge: 0

9. Complexity: 27.1

10. Number of isotope atoms: 0

11. Determine the number of atomic stereocenters: 0

12. Uncertain number of atomic stereocenters: 1

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

1. Exist in smoke.

Storage method

None

Synthesis method

None

Purpose

Used in organic synthesis.

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