5-(benzyloxy)-2-hydroxybenzoic acid

• ChemBase ID: 277417
• Molecular Formular: C14H12O4
• Molecular Mass: 244.24268
• Monoisotopic Mass: 244.07355886
• SMILES: c1(C(=O)O)c(ccc(c1)OCc1ccccc1)O
• Canonical SMILES: OC(=O)c1cc(OCc2ccccc2)ccc1O
• InChI: InChI=1S/C14H12O4/c15-13-7-6-11(8-12(13)14(16)17)18-9-10-4-2-1-3-5-10/h1-8,15H,9H2,(H,16,17)
• InChIKey: PNERJPORNFOLIT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(benzyloxy)-2-hydroxybenzoic acid
• IUPAC Traditional name: 5-(benzyloxy)-2-hydroxybenzoic acid
• Synonyms: 5-(benzyloxy)-2-hydroxybenzoic acid

Database IDs

• MDL Number: MFCD11543482
• PubChem SID: 164333327
• PubChem CID: 11817392

CALCULATED PROPERTIES

• Acid pKa: 2.5202303
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.67174053
• LogD (pH = 7.4): 0.03355762
• Log P: 3.5440652
• Molar Refractivity: 66.3709 cm^3
• Polarizability: 25.3731 Å^3
• Polar Surface Area: 66.76 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 165 - 167°C
• Hydrophobicity(logP): 4.003

Product Information

• Purity: 95%