2-(4-methylphenyl)benzoic acid

• ChemBase ID: 75156
• Molecular Formular: C14H12O2
• Molecular Mass: 212.24388
• Monoisotopic Mass: 212.08372962
• SMILES: OC(=O)c1ccccc1c1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)c1ccccc1C(=O)O
• InChI: InChI=1S/C14H12O2/c1-10-6-8-11(9-7-10)12-4-2-3-5-13(12)14(15)16/h2-9H,1H3,(H,15,16)
• InChIKey: ZSTUEICKYWFYIC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-methylphenyl)benzoic acid
• IUPAC Traditional name: 2-(4-methylphenyl)benzoic acid
• Synonyms: 4'-Methyl-biphenyl-2-carboxylic acid; 4′-Methyl-2-biphenylcarboxylic acid; 2-(p-TOLUYL)BENZOIC ACID; 4'-Methyl-[1,1'-biphenyl]-2-carboxylic acid; 2-(4-methylphenyl)benzoic acid; 4′-甲基-2-联苯基羧酸

Database IDs

• CAS Number: 7148-03-0
• EC Number: 230-462-0
• MDL Number: MFCD00045826
• PubChem SID: 24869570; 162040074
• PubChem CID: 81568

CALCULATED PROPERTIES

• Acid pKa: 3.6857553
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.9789075
• LogD (pH = 7.4): 0.4803192
• Log P: 3.7914755
• Molar Refractivity: 63.4916 cm^3
• Polarizability: 25.411743 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 137-145°C; 146 - 148°C; 146-148 °C(lit.)
• Hydrophobicity(logP): 3.392

Safety Information

• Storage Warning: Irritant
• 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%; 95+%; 97%
• Linear Formula: CH3C6H4C6H4CO2H

DETAILS

MP Biomedicals - 05218674

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 459550

Packaging
1, 5 g in glass bottle