5-benzyl-2-hydroxybenzoic acid

• ChemBase ID: 266978
• Molecular Formular: C14H12O3
• Molecular Mass: 228.24328
• Monoisotopic Mass: 228.07864424
• SMILES: c1(C(=O)O)c(ccc(c1)Cc1ccccc1)O
• Canonical SMILES: OC(=O)c1cc(ccc1O)Cc1ccccc1
• InChI: InChI=1S/C14H12O3/c15-13-7-6-11(9-12(13)14(16)17)8-10-4-2-1-3-5-10/h1-7,9,15H,8H2,(H,16,17)
• InChIKey: AFIMKCDXMUVHON-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-benzyl-2-hydroxybenzoic acid
• IUPAC Traditional name: 5-benzyl-2-hydroxybenzoic acid
• Synonyms: 5-benzyl-2-hydroxybenzoic acid

Database IDs

• MDL Number: MFCD08059184
• PubChem SID: 164322888
• PubChem CID: 22256263

CALCULATED PROPERTIES

• Acid pKa: 2.7682984
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.4007494
• LogD (pH = 7.4): 0.57261175
• Log P: 4.0690575
• Molar Refractivity: 65.0323 cm^3
• Polarizability: 24.612085 Å^3
• Polar Surface Area: 57.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.254

Product Information

• Purity: 95%