3-acetylbenzoic acid

• ChemBase ID: 34962
• Molecular Formular: C9H8O3
• Molecular Mass: 164.15802
• Monoisotopic Mass: 164.04734412
• SMILES: C(=O)(c1cc(C(=O)C)ccc1)O
• Canonical SMILES: CC(=O)c1cccc(c1)C(=O)O
• InChI: InChI=1S/C9H8O3/c1-6(10)7-3-2-4-8(5-7)9(11)12/h2-5H,1H3,(H,11,12)
• InChIKey: CHZPJUSFUDUEMZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-acetylbenzoic acid
• IUPAC Traditional name: m-acetylbenzoic acid
• Synonyms: 3-Acetylbenzoic acid; 3-ACETYL BENZOIC ACID; Acetophenone-3'-carboxylic acid; 3-Acetylbenzoic acid; 3-乙酰基苯甲酸; 3-乙酰苯甲酸

Database IDs

• CAS Number: 586-42-5
• MDL Number: MFCD00045847
• PubChem SID: 24855333; 160998269
• PubChem CID: 220324

CALCULATED PROPERTIES

• Acid pKa: 3.9145405
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.403207
• LogD (pH = 7.4): -2.0175421
• Log P: 1.1884762
• Molar Refractivity: 43.717 cm^3
• Polarizability: 16.409567 Å^3
• Polar Surface Area: 54.37 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 162-166°C; 163-171°C; 169-171 °C(lit.)
• Hydrophobicity(logP): 1.589

Safety Information

• Storage Warning: IRRITANT; Irritant
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P280G-P305+P351+P338
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 95%; 97%; 98%
• Linear Formula: CH3COC6H4CO2H

DETAILS

Sigma Aldrich - 253839

Packaging
1, 5 g in glass bottle