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:94-85-9

MDL number:MFCD00015144

EINECS number:202-369-5

RTECS number:None

BRN number:880466

PubChem number:24874398

Physical property data

1. Characteristics: Undetermined

2. Density (g/mL, 20℃): 1.034

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

4. Melting point (oC): 85-88

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

6. Boiling point ( oC, 30mmHg): 190-192

7. Refractive index: Undetermined

8. Flash point (oC): Undetermined

9. Specific rotation Degree (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. Explosion lower limit (%, V/V): Undetermined

19. Solubility: Undetermined

Toxicological data

None

Ecological data

None

Molecular structure data

1. Molar refractive index: 53.11

2. Molar volume (cm³/mol): 172.7

3. Isotonic specific volume (90.2K ): 426.0

4. Surface tension (dyne/cm): 37.0

5. Polarizability (10-24cm3): 21.05

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: 4

5. Number of tautomers: none

6. Topological molecule polar surface area 44.5

7. Number of heavy atoms: 13

8. Surface charge: 0

9. Complexity: 141

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

used forOrganic Synthesis.

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