4-acetylbenzoic acid

• ChemBase ID: 69636
• Molecular Formular: C9H8O3
• Molecular Mass: 164.15802
• Monoisotopic Mass: 164.04734412
• SMILES: C(=O)(c1ccc(cc1)C(=O)C)O
• Canonical SMILES: CC(=O)c1ccc(cc1)C(=O)O
• InChI: InChI=1S/C9H8O3/c1-6(10)7-2-4-8(5-3-7)9(11)12/h2-5H,1H3,(H,11,12)
• InChIKey: QBHDSQZASIBAAI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-acetylbenzoic acid
• IUPAC Traditional name: P-acetylbenzoic acid
• Synonyms: Acetophenone-4-carboxylic acid; 4-Acetylbenzoic acid; 4-Acetylbenzoic acid; Acetophenone-4'-carboxylic acid; 苯乙酮-4-羧酸; 4-乙酰苯甲酸; 4-乙酰基苯甲酸

Database IDs

• CAS Number: 586-89-0
• EC Number: 209-588-5
• MDL Number: MFCD00002561
• Beilstein Number: 2207355
• PubChem SID: 24845110; 24850637; 162035362
• PubChem CID: 11470

CALCULATED PROPERTIES

• Acid pKa: 3.7816389
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.5314549
• LogD (pH = 7.4): -2.0822423
• Log P: 1.1884762
• Molar Refractivity: 43.717 cm^3
• Polarizability: 16.4101 Å^3
• Polar Surface Area: 54.37 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 208 - 210°C; 208-210 °C; 208-210 °C(lit.); 208-212°C
• Hydrophobicity(logP): 1.589

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38; R:36/37/38
• Safety Statements: 26-37; S:20-25-26-37/39
• 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: ≥97.0% (T); 95%; 95+%; 98%; 98+%
• Grade: purum
• Linear Formula: CH3COC6H4CO2H

DETAILS

MP Biomedicals - 05210525

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 177458

Packaging
1 g in glass bottle
10 g in poly bottle