4-(acetyloxy)benzoic acid

• ChemBase ID: 52243
• Molecular Formular: C9H8O4
• Molecular Mass: 180.15742
• Monoisotopic Mass: 180.04225874
• SMILES: C(=O)(c1ccc(cc1)OC(=O)C)O
• Canonical SMILES: CC(=O)Oc1ccc(cc1)C(=O)O
• InChI: InChI=1S/C9H8O4/c1-6(10)13-8-4-2-7(3-5-8)9(11)12/h2-5H,1H3,(H,11,12)
• InChIKey: GDBUZIKSJGRBJP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(acetyloxy)benzoic acid
• IUPAC Traditional name: 4-acetoxybenzoic acid
• Synonyms: 4-Acetoxybenzoic acid; 4-Acetoxybenzoic acid; 4-(acetyloxy)benzoic acid; 4-乙酰氧基苯甲酸

Database IDs

• CAS Number: 2345-34-8
• EC Number: 219-066-9
• MDL Number: MFCD00002540
• Beilstein Number: 1871997
• PubChem SID: 162057006; 24854933
• PubChem CID: 16865

CALCULATED PROPERTIES

• Acid pKa: 4.2408576
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.042006474
• LogD (pH = 7.4): -1.7671547
• Log P: 1.2380897
• Molar Refractivity: 44.4466 cm^3
• Polarizability: 17.145105 Å^3
• Polar Surface Area: 63.6 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 190-194 °C; 190-194 °C(lit.); 190-195°C; 191-194°C; 192 - 194°C; 192-195°C
• Boiling Point: 100-120°C/20mm
• Hydrophobicity(logP): 1.453

Safety Information

• Storage Warning: IRRITANT; Irritant
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36; 26-37
• TSCA Listed: false; 是
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: ≥98.0% (T); 95%; 96%; 98+%
• Grade: purum
• Linear Formula: CH3CO2C6H4CO2H

DETAILS

Sigma Aldrich - 248517

Packaging
50, 250 g in glass bottle