2-[2-(benzyloxy)phenoxy]acetic acid

• ChemBase ID: 271743
• Molecular Formular: C15H14O4
• Molecular Mass: 258.26926
• Monoisotopic Mass: 258.08920893
• SMILES: C(=O)(COc1c(OCc2ccccc2)cccc1)O
• Canonical SMILES: OC(=O)COc1ccccc1OCc1ccccc1
• InChI: InChI=1S/C15H14O4/c16-15(17)11-19-14-9-5-4-8-13(14)18-10-12-6-2-1-3-7-12/h1-9H,10-11H2,(H,16,17)
• InChIKey: IBHAJLNHRQMSCL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-(benzyloxy)phenoxy]acetic acid
• IUPAC Traditional name: 2-(benzyloxy)phenoxyacetic acid
• Synonyms: 2-[2-(benzyloxy)phenoxy]acetic acid

Database IDs

• MDL Number: MFCD00598600
• PubChem SID: 164327653
• PubChem CID: 10825079

CALCULATED PROPERTIES

• Acid pKa: 3.4779382
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.8474852
• LogD (pH = 7.4): -0.5214978
• Log P: 2.8603597
• Molar Refractivity: 69.6816 cm^3
• Polarizability: 27.310104 Å^3
• Polar Surface Area: 55.76 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 87 - 89°C
• Hydrophobicity(logP): 2.857

Product Information

• Purity: 95%