4-(4-methylphenoxymethyl)benzoic acid

• ChemBase ID: 307722
• Molecular Formular: C15H14O3
• Molecular Mass: 242.26986
• Monoisotopic Mass: 242.09429431
• SMILES: C(=O)(c1ccc(COc2ccc(cc2)C)cc1)O
• Canonical SMILES: Cc1ccc(cc1)OCc1ccc(cc1)C(=O)O
• InChI: InChI=1S/C15H14O3/c1-11-2-8-14(9-3-11)18-10-12-4-6-13(7-5-12)15(16)17/h2-9H,10H2,1H3,(H,16,17)
• InChIKey: YYFXDSVQJCNVML-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-methylphenoxymethyl)benzoic acid
• IUPAC Traditional name: 4-(4-methylphenoxymethyl)benzoic acid
• Synonyms: 4-[(4-methylphenoxy)methyl]benzoic acid

Database IDs

• CAS Number: 88382-46-1
• MDL Number: MFCD00820096

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.2619658
• LogD (pH = 7.4): 0.58923185
• Log P: 3.711052
• Molar Refractivity: 69.4312 cm^3
• Polarizability: 26.519436 Å^3
• Polar Surface Area: 46.53 Å^2