2-[4-(benzyloxy)-3-hydroxyphenyl]acetic acid

• ChemBase ID: 161790
• Molecular Formular: C15H14O4
• Molecular Mass: 258.26926
• Monoisotopic Mass: 258.08920893
• SMILES: c1c(c(ccc1CC(=O)O)OCc1ccccc1)O
• Canonical SMILES: OC(=O)Cc1ccc(c(c1)O)OCc1ccccc1
• InChI: InChI=1S/C15H14O4/c16-13-8-12(9-15(17)18)6-7-14(13)19-10-11-4-2-1-3-5-11/h1-8,16H,9-10H2,(H,17,18)
• InChIKey: CLBBKCKVVIGYBT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(benzyloxy)-3-hydroxyphenyl]acetic acid
• IUPAC Traditional name: [4-(benzyloxy)-3-hydroxyphenyl]acetic acid
• Synonyms: 3-Hydroxy-4-(phenylmethoxy)benzeneacetic Acid; 4-Benzyloxy-3-hydroxyphenylacetic Acid

Database IDs

• CAS Number: 28988-68-3
• PubChem SID: 162255925
• PubChem CID: 29973636

CALCULATED PROPERTIES

• Acid pKa: 3.6441405
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.0214546
• LogD (pH = 7.4): -0.45433006
• Log P: 2.8742306
• Molar Refractivity: 70.4223 cm^3
• Polarizability: 27.235853 Å^3
• Polar Surface Area: 66.76 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Methanol
• Apperance: Pale Brown Solid
• Melting Point: 108-110°C