3-benzyl-2-hydroxybenzoic acid

• ChemBase ID: 247299
• Molecular Formular: C14H12O3
• Molecular Mass: 228.24328
• Monoisotopic Mass: 228.07864424
• SMILES: c1(c(c(Cc2ccccc2)ccc1)O)C(=O)O
• Canonical SMILES: OC(=O)c1cccc(c1O)Cc1ccccc1
• InChI: InChI=1S/C14H12O3/c15-13-11(7-4-8-12(13)14(16)17)9-10-5-2-1-3-6-10/h1-8,15H,9H2,(H,16,17)
• InChIKey: YUVVASYGZFERRP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-benzyl-2-hydroxybenzoic acid
• IUPAC Traditional name: 3-benzyl-2-hydroxybenzoic acid
• Synonyms: 3-benzyl-2-hydroxybenzoic acid

Database IDs

• MDL Number: MFCD11203616
• PubChem SID: 164303209
• PubChem CID: 13922429

CALCULATED PROPERTIES

• Acid pKa: 2.7781498
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.4092419
• LogD (pH = 7.4): 0.57334054
• Log P: 4.0690575
• Molar Refractivity: 65.0323 cm^3
• Polarizability: 24.613245 Å^3
• Polar Surface Area: 57.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.204

Product Information

• Purity: 95%