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:93-40-3

MDL number:MFCD00004335

EINECS number:202-244-5

RTECS number:AH0675000

BRN number:1110282

PubChem number:24893270

Physical property data

1. Properties: Products containing one molecule of crystal water are needle-shaped crystals. The product that precipitates from benzene or petroleum ether is anhydrous.

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

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

4. Melting point (oC): 80～82℃ (98～99℃, anhydrous).

5. Boiling point (oC, normal pressure): Not determined

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

7. Refractive index: Undetermined

8. Flash point (oC): Undetermined

9. Specific rotation (o): Undetermined

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

11. Vapor pressure (kPa, 25oC): Undetermined

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. Logarithmic 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, ethanol and ether.

Toxicological data

None

Ecological data

None

Molecular structure data

1. Molar refractive index: 50.72

2. Molar volume (cm³/mol): 164.8

3. Isotonic specific volume (90.2K ): 419.0

4. Surface tension (dyne/cm): 41.7

5. Polarizability (10-24cm3): 20.10

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: 4

4. Number of rotatable chemical bonds: 4

5. Number of tautomers: none

6. Topological molecule polar surface area 55.8

7. Number of heavy atoms: 14

8. Surface charge: 0

9. Complexity: 193

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

This product should be kept sealed.

Synthesis method

None

Purpose

Used in organic synthesis. ?

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