(2E)-3-[3-(benzyloxy)phenyl]prop-2-enoic acid

• ChemBase ID: 252287
• Molecular Formular: C16H14O3
• Molecular Mass: 254.28056
• Monoisotopic Mass: 254.09429431
• SMILES: C(=O)(/C=C/c1cc(OCc2ccccc2)ccc1)O
• Canonical SMILES: OC(=O)/C=C/c1cccc(c1)OCc1ccccc1
• InChI: InChI=1S/C16H14O3/c17-16(18)10-9-13-7-4-8-15(11-13)19-12-14-5-2-1-3-6-14/h1-11H,12H2,(H,17,18)/b10-9+
• InChIKey: OFMOWGZEBJKDCT-MDZDMXLPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-3-[3-(benzyloxy)phenyl]prop-2-enoic acid
• IUPAC Traditional name: (2E)-3-[3-(benzyloxy)phenyl]prop-2-enoic acid
• Synonyms: (2E)-3-[3-(benzyloxy)phenyl]acrylic acid

Database IDs

• MDL Number: MFCD02331624
• PubChem SID: 164308197
• PubChem CID: 717814

CALCULATED PROPERTIES

• Acid pKa: 3.944764
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.1403081
• LogD (pH = 7.4): 0.51299816
• Log P: 3.702888
• Molar Refractivity: 74.1357 cm^3
• Polarizability: 28.301416 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 151 - 153°C
• Hydrophobicity(logP): 3.926

Product Information

• Purity: 95%