Benzoic anhydride Benzoic anhydride

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:93-97-0

MDL number:MFCD00003073

EINECS number:202-291-1

RTECS number:None

BRN number:516726

PubChem number:24847582

Physical property data

1. Properties: White prismatic crystals. Sensitive to moisture.

2. Density (g/mL, 25/4℃): 1.1989

3. Relative density (20℃, 4℃): 1.989¹⁵

4. Melting point (ºC): 43

5. Boiling point (ºC, normal pressure): 360

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

7. Refractive index: 1.57665

8. Flash point (ºC): Undetermined

9. Specific rotation (º): Undetermined

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

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

12. Saturation 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 ethanol, chloroform, acetone, ethyl acetate, benzene, toluene, xylene, ether, glacial acetic acid and acetic anhydride, slightly soluble in petroleum ether, almost insoluble in water. Stable in aqueous solutions and cold alkaline solutions.

Toxicological data

Acute toxicity:

Main irritant effects:

On skin: Irritation to skin and mucous membranes

On eyes: Irritating effects

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Sensitization: No known sensitizing effects.

Ecological data

General remarks

Water hazard level 1 (German regulations) (self-assessment via list) This substance is slightly hazardous to water.

Do not allow undiluted or large amounts of product to come into contact with groundwater, waterways or sewage systems.

Even extremely small amounts of product seeping into the ground can pose a hazard to drinking water

Molecular structure data

1. Molar refractive index: 62.99

2. Molar volume (cm³/mol): 186.7

3. Isotonic specific volume (90.2K ): 492.8

4. Surface tension (dyne/cm): 48.5

5. Polarizability (10^-24cm³): 24.97

Compute chemical data

1. Reference value for hydrophobic parameter calculation (XlogP): 3.2

2. Number of hydrogen bond donors: 0

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 43.4

7. Number of heavy atoms: 17

8. Surface charge: 0

9. Complexity: 245

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 yet

Storage method

This product should be sealed and stored in a cool, dry place.

Synthesis method

Obtained from the reaction of benzoic acid and acetic anhydride. Distill benzoic acid, acetic anhydride and syrupy phosphoric acid together at a temperature not exceeding 120°C. When a certain amount of fraction is evaporated, add acetic anhydride to the reaction mixture and repeat this operation. Fractions were then distilled off until the reactant temperature reached 270°C. The distillation residue is fractionated under reduced pressure. Under a pressure of 2.53-2.67kPa, the fraction at 210-220°C is collected as the crude benzoic anhydride and recrystallized to obtain the finished product.

Purpose

Measurement of moisture in organic liquids. Organic Synthesis. Benzoylating agent. Pharmaceutical and dye intermediates. preservative. Softener.