2-hydroxy-5-(2-phenylethyl)benzoic acid

• ChemBase ID: 266740
• Molecular Formular: C15H14O3
• Molecular Mass: 242.26986
• Monoisotopic Mass: 242.09429431
• SMILES: c1(C(=O)O)c(ccc(c1)CCc1ccccc1)O
• Canonical SMILES: OC(=O)c1cc(CCc2ccccc2)ccc1O
• InChI: InChI=1S/C15H14O3/c16-14-9-8-12(10-13(14)15(17)18)7-6-11-4-2-1-3-5-11/h1-5,8-10,16H,6-7H2,(H,17,18)
• InChIKey: FDPUNEHVECXKLV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-hydroxy-5-(2-phenylethyl)benzoic acid
• IUPAC Traditional name: 2-hydroxy-5-(2-phenylethyl)benzoic acid
• Synonyms: 2-hydroxy-5-(2-phenylethyl)benzoic acid

Database IDs

• MDL Number: MFCD16040045
• PubChem SID: 164322650
• PubChem CID: 47002816

CALCULATED PROPERTIES

• Acid pKa: 2.7789707
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.8545192
• LogD (pH = 7.4): 1.0179707
• Log P: 4.513626
• Molar Refractivity: 69.6333 cm^3
• Polarizability: 26.377708 Å^3
• Polar Surface Area: 57.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 156 - 158°C
• Hydrophobicity(logP): 4.633

Product Information

• Purity: 95%