2-(4-methylbenzoyl)benzoic acid

• ChemBase ID: 41774
• Molecular Formular: C15H12O3
• Molecular Mass: 240.25398
• Monoisotopic Mass: 240.07864424
• SMILES: c1(C(=O)c2ccc(cc2)C)c(C(=O)O)cccc1
• Canonical SMILES: Cc1ccc(cc1)C(=O)c1ccccc1C(=O)O
• InChI: InChI=1S/C15H12O3/c1-10-6-8-11(9-7-10)14(16)12-4-2-3-5-13(12)15(17)18/h2-9H,1H3,(H,17,18)
• InChIKey: ICQOWIXIHDDXDI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-methylbenzoyl)benzoic acid
• IUPAC Traditional name: 2-(4-methylbenzoyl)benzoic acid
• Synonyms: 2-(4-Methylbenzoyl)benzenecarboxylic acid; 2-(p-Toluoyl)benzoic Acid; 2-(4-Methylbenzoyl)benzoic acid; 2-(p-Toluoyl)benzoic acid; 2-(4-Methylbenzoyl)benzoic acid; 4'-Methylbenzophenone-2-carboxylic acid; 2-(4-Toluoyl)benzoic acid; 2-[(4-methylphenyl)carbonyl]benzoic acid; 2-(对甲苯酰基)苯甲酸; 2-(4-甲苯酰)苯甲酸

Database IDs

• CAS Number: 85-55-2; 7148-03-0
• EC Number: 201-614-3
• MDL Number: MFCD00020287
• Beilstein Number: 2111078
• Merck Index: 149539
• PubChem SID: 162046537
• PubChem CID: 66563

CALCULATED PROPERTIES

• Acid pKa: 3.4855862
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.5980755
• LogD (pH = 7.4): 0.22396307
• Log P: 3.6036031
• Molar Refractivity: 68.9309 cm^3
• Polarizability: 26.06299 Å^3
• Polar Surface Area: 54.37 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 137 - 139°C; 137-139 °C(lit.); 137-139°C; 145 - 146 °C; 145-146°C
• Hydrophobicity(logP): 2.887

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; 26-37/39
• 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: >95%; 95%; 98%
• Linear Formula: CH3C6H4COC6H4CO2H