4-[4-(hydroxymethyl)phenyl]benzoic acid

• ChemBase ID: 811342
• Molecular Formular: C14H12O3
• Molecular Mass: 228.24328
• Monoisotopic Mass: 228.07864424
• SMILES: c1(ccc(cc1)c1ccc(cc1)CO)C(=O)O
• Canonical SMILES: OCc1ccc(cc1)c1ccc(cc1)C(=O)O
• InChI: InChI=1S/C14H12O3/c15-9-10-1-3-11(4-2-10)12-5-7-13(8-6-12)14(16)17/h1-8,15H,9H2,(H,16,17)
• InChIKey: KFUFJTLYVMRPLV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[4-(hydroxymethyl)phenyl]benzoic acid
• IUPAC Traditional name: 4-[4-(hydroxymethyl)phenyl]benzoic acid
• Synonyms: 4'-HYDROXYMETHYL-BIPHENYL-4-CARBOXYLIC ACID

Database IDs

• CAS Number: 49743-87-5

CALCULATED PROPERTIES

• Acid pKa: 4.071597
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.069829
• LogD (pH = 7.4): -0.60587126
• Log P: 2.5107043
• Molar Refractivity: 65.2663 cm^3
• Polarizability: 26.062103 Å^3
• Polar Surface Area: 57.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%