4-(benzyloxy)-3-hydroxybenzoic acid

• ChemBase ID: 291790
• Molecular Formular: C14H12O4
• Molecular Mass: 244.24268
• Monoisotopic Mass: 244.07355886
• SMILES: OC(=O)c1cc(O)c(OCc2ccccc2)cc1
• Canonical SMILES: Oc1cc(ccc1OCc1ccccc1)C(=O)O
• InChI: InChI=1S/C14H12O4/c15-12-8-11(14(16)17)6-7-13(12)18-9-10-4-2-1-3-5-10/h1-8,15H,9H2,(H,16,17)
• InChIKey: ANRLTZBTFFXIPU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(benzyloxy)-3-hydroxybenzoic acid
• IUPAC Traditional name: 4-(benzyloxy)-3-hydroxybenzoic acid
• Synonyms: 4-(Benzyloxy)-3-hydroxybenzoic acid

Database IDs

• CAS Number: 38853-28-0
• MDL Number: MFCD20921505
• PubChem SID: 180677321
• PubChem CID: 53652589

CALCULATED PROPERTIES

• Acid pKa: 4.137613
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.5161535
• LogD (pH = 7.4): -0.18210216
• Log P: 2.8940651
• Molar Refractivity: 66.3709 cm^3
• Polarizability: 25.372782 Å^3
• Polar Surface Area: 66.76 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%