3-(acetyloxy)benzoic acid

• ChemBase ID: 151105
• Molecular Formular: C9H8O4
• Molecular Mass: 180.15742
• Monoisotopic Mass: 180.04225874
• SMILES: CC(=O)Oc1cccc(c1)C(=O)O
• Canonical SMILES: CC(=O)Oc1cccc(c1)C(=O)O
• InChI: InChI=1S/C9H8O4/c1-6(10)13-8-4-2-3-7(5-8)9(11)12/h2-5H,1H3,(H,11,12)
• InChIKey: NGMYCWFGNSXLMP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(acetyloxy)benzoic acid
• IUPAC Traditional name: benzoic acid, 3-(acetyloxy)-
• Synonyms: 3-Acetoxybenzoic acid; 3-(acetyloxy)benzoic acid; 3-乙酰氧基苯甲酸

Database IDs

• CAS Number: 6304-89-8
• MDL Number: MFCD00016699
• PubChem SID: 24871613; 162245263
• PubChem CID: 238669

CALCULATED PROPERTIES

• Acid pKa: 3.8135211
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.45104766
• LogD (pH = 7.4): -2.0180311
• Log P: 1.2380897
• Molar Refractivity: 44.4466 cm^3
• Polarizability: 17.145494 Å^3
• Polar Surface Area: 63.6 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 131 - 134°C; 131-134 °C(lit.)
• Hydrophobicity(logP): 1.453

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 95%; 98%
• Linear Formula: CH3CO2C6H4CO2H

DETAILS

Sigma Aldrich - 479349

Packaging
10 g in glass bottle