2-(4-hydroxy-3-methylbenzoyl)benzoic acid

• ChemBase ID: 796224
• Molecular Formular: C15H12O4
• Molecular Mass: 256.25338
• Monoisotopic Mass: 256.07355886
• SMILES: c1(C(=O)O)c(cccc1)C(=O)c1cc(c(cc1)O)C
• Canonical SMILES: O=C(c1ccccc1C(=O)O)c1ccc(c(c1)C)O
• InChI: InChI=1S/C15H12O4/c1-9-8-10(6-7-13(9)16)14(17)11-4-2-3-5-12(11)15(18)19/h2-8,16H,1H3,(H,18,19)
• InChIKey: RMZFGNDHKOVCFO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-hydroxy-3-methylbenzoyl)benzoic acid
• IUPAC Traditional name: 2-(4-hydroxy-3-methylbenzoyl)benzoic acid
• Synonyms: 2-(4-hydroxy-3-methylbenzoyl)benzoic acid

Database IDs

• CAS Number: 51671-72-8

CALCULATED PROPERTIES

• Acid pKa: 3.495109
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.3028293
• LogD (pH = 7.4): -0.13891406
• Log P: 3.3000379
• Molar Refractivity: 70.9118 cm^3
• Polarizability: 26.676987 Å^3
• Polar Surface Area: 74.6 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%