2-(4-hydroxy-3,5-dimethylbenzoyl)benzoic acid

• ChemBase ID: 73395
• Molecular Formular: C16H14O4
• Molecular Mass: 270.27996
• Monoisotopic Mass: 270.08920893
• SMILES: O=C(c1cc(c(c(c1)C)O)C)c1ccccc1C(=O)O
• Canonical SMILES: O=C(c1ccccc1C(=O)O)c1cc(C)c(c(c1)C)O
• InChI: InChI=1S/C16H14O4/c1-9-7-11(8-10(2)14(9)17)15(18)12-5-3-4-6-13(12)16(19)20/h3-8,17H,1-2H3,(H,19,20)
• InChIKey: ZCZCMCBHMZQTTD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-hydroxy-3,5-dimethylbenzoyl)benzoic acid
• IUPAC Traditional name: 2-(4-hydroxy-3,5-dimethylbenzoyl)benzoic acid
• Synonyms: 2-Carboxy-3',5'-dimethyl-4'-hydroxybenzophenone 95+%

Database IDs

• MDL Number: MFCD01567298
• PubChem SID: 162038315
• PubChem CID: 2735702

CALCULATED PROPERTIES

• Acid pKa: 3.4954932
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.8170927
• LogD (pH = 7.4): 0.40881202
• Log P: 3.8134592
• Molar Refractivity: 75.953 cm^3
• Polarizability: 28.440039 Å^3
• Polar Surface Area: 74.6 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 231-233°C