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:83-15-8

MDL number:MFCD00003141

EINECS number:201-457-0

RTECS number:None

BRN number:None

PubChem number:24890565

Physical property data

1. Properties: light yellow crystal.

2. Density (g/mL, 25/4℃): Undetermined

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

4. Melting point (oC): 200-203

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

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

7. Refractive index: Undetermined

8. Flash point (oC): Undetermined

9. Specific rotation (o): Undetermined Determined

10. Autoignition point or ignition temperature (oC): Not determined

11. Vapor pressure (kPa, 25oC): Not determined

12. Saturated vapor pressure (kPa, 60oC): 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: Soluble in water and ethanol, appropriate amount It is soluble in hot ethyl acetate and chloroform, slightly soluble in benzene, and insoluble in naphtha.

Toxicological data

None yet

Ecological data

None yet

Molecular structure data

1. Molar refractive index: 68.21

2. Molar volume (cm³/mol): 194.1

3. Isotonic specific volume (90.2K): 525.9

4. Surface tension (dyne/cm): 53.8

5. Polarizability (10^-24cm³): 27.04

Compute chemical data

1. Hydrophobic parameter calculation reference value (XlogP):??

2. Number of hydrogen bond donors: 1

3. Number of hydrogen bond acceptors: 3

4. Number of rotatable chemical bonds: 2

p>

5. Number of tautomers: 2

6. Topological molecule polar surface area 52.6

7. Number of heavy atoms: 18

8. Surface charge: 0

9. Complexity: 397

10. Number of isotope atoms: 0

11. Determine the number of atomic stereocenters: 0

12. Uncertain number of atomic stereocenters: 0

13. Determined number of chemical bond stereocenters: 0

14. Uncertain chemical bond stereocenters Number of centers: 0

15. Number of covalent bond units: 1

Properties and stability

None yet

Storage method

Should be kept sealed, dry and protected from light.

Synthesis method

None yet

Purpose

1. Organic synthesis.

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