2-Acetylbenzoic acid

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:577-56-0

MDL number:MFCD00002475

EINECS number:209-413-2

RTECS number:None

BRN number:1210557

PubChem number:24890523

Physical property data

1. Properties: needle-like crystals.

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

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

4. Melting point (ºC): 114.5

5. Boiling point (ºC, normal pressure): 111²

6. Boiling point (ºC ,0.27kPa): 110-112

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 (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. 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: Dissolved in Ethanol and hot water, slightly soluble in water.

Toxicological data

None yet

Ecological data

None yet

Molecular structure data

1. Molar refractive index: 43.21

2. Molar volume (cm³/mol): 133.4

3. Isotonic specific volume (90.2K ): 354.5

4. Surface tension (dyne/cm): 49.7

5. Polarizability (10^-24cm³): 17.13

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: 2

5.���Number of isomers: 2

6. Topological molecule polar surface area 54.4

7. Number of heavy atoms: 12

8. Surface charge: 0

9. Complexity: 198

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 number of chemical bond stereocenters: 0

15. Number of covalent bond units: 1

Properties and stability

None yet

Storage method

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Synthesis method

None yet

Purpose

1. Condensation reaction with amino acids for cyclization. Fused ring compounds are synthesized through cyclization. Isoindoline derivatives are prepared via reductive amination. Condensation reaction with amino acids to synthesize bicyclic oxazolidinones.

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