2-[hydroxy(phenyl)methyl]benzoic acid

• ChemBase ID: 232398
• Molecular Formular: C14H12O3
• Molecular Mass: 228.24328
• Monoisotopic Mass: 228.07864424
• SMILES: c1(c(C(=O)O)cccc1)C(c1ccccc1)O
• Canonical SMILES: OC(c1ccccc1C(=O)O)c1ccccc1
• InChI: InChI=1S/C14H12O3/c15-13(10-6-2-1-3-7-10)11-8-4-5-9-12(11)14(16)17/h1-9,13,15H,(H,16,17)
• InChIKey: QILGRFFFTBOYJX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[hydroxy(phenyl)methyl]benzoic acid
• IUPAC Traditional name: 2-[hydroxy(phenyl)methyl]benzoic acid
• Synonyms: 2-(Hydroxy-phenyl-methyl)-benzoic acid

Database IDs

• CAS Number: 34737-60-5
• MDL Number: MFCD03989569
• PubChem SID: 164288308
• PubChem CID: 3534279

CALCULATED PROPERTIES

• Acid pKa: 3.6607735
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.8110221
• LogD (pH = 7.4): -0.6731346
• Log P: 2.6477191
• Molar Refractivity: 64.4129 cm^3
• Polarizability: 24.692133 Å^3
• Polar Surface Area: 57.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 97 - 99°C
• Hydrophobicity(logP): 1.895

Product Information

• Purity: 95%