2-(2-methylphenyl)benzoic acid

• ChemBase ID: 143898
• Molecular Formular: C14H12O2
• Molecular Mass: 212.24388
• Monoisotopic Mass: 212.08372962
• SMILES: Cc1ccccc1c1ccccc1C(=O)O
• Canonical SMILES: OC(=O)c1ccccc1c1ccccc1C
• InChI: InChI=1S/C14H12O2/c1-10-6-2-3-7-11(10)12-8-4-5-9-13(12)14(15)16/h2-9H,1H3,(H,15,16)
• InChIKey: GOAWMKUDICJPHY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-methylphenyl)benzoic acid
• IUPAC Traditional name: 2-(2-methylphenyl)benzoic acid
• Synonyms: 2′-Methylbiphenyl-2-carboxylic acid; 2'-methylbiphenyl-2-carboxylic acid

Database IDs

• CAS Number: 7111-77-5
• MDL Number: MFCD03425974
• PubChem SID: 162238115
• PubChem CID: 6424523

CALCULATED PROPERTIES

• Acid pKa: 3.6776254
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.9710546
• LogD (pH = 7.4): 0.47712597
• Log P: 3.7914755
• Molar Refractivity: 63.4916 cm^3
• Polarizability: 25.412527 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Empirical Formula (Hill Notation): C14H12O2

DETAILS

Sigma Aldrich - CBR00346

Other Notes
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