2-[(4-methylphenyl)methyl]benzoic acid

• ChemBase ID: 310649
• Molecular Formular: C15H14O2
• Molecular Mass: 226.27046
• Monoisotopic Mass: 226.09937969
• SMILES: C(=O)(c1c(Cc2ccc(cc2)C)cccc1)O
• Canonical SMILES: Cc1ccc(cc1)Cc1ccccc1C(=O)O
• InChI: InChI=1S/C15H14O2/c1-11-6-8-12(9-7-11)10-13-4-2-3-5-14(13)15(16)17/h2-9H,10H2,1H3,(H,16,17)
• InChIKey: FVHMOFPRPCTXCM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(4-methylphenyl)methyl]benzoic acid
• IUPAC Traditional name: 2-[(4-methylphenyl)methyl]benzoic acid
• Synonyms: 2-(4-methylbenzyl)benzoic acid

Database IDs

• CAS Number: 5398-16-3
• MDL Number: MFCD00559267

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.56064
• LogD (pH = 7.4): 0.98662275
• Log P: 4.236044
• Molar Refractivity: 68.0926 cm^3
• Polarizability: 25.780392 Å^3
• Polar Surface Area: 37.3 Å^2