(2E)-3-{4-[(2-chlorophenyl)methoxy]phenyl}prop-2-enoic acid

• ChemBase ID: 311370
• Molecular Formular: C16H13ClO3
• Molecular Mass: 288.72562
• Monoisotopic Mass: 288.05532196
• SMILES: C(=O)(/C=C/c1ccc(OCc2c(Cl)cccc2)cc1)O
• Canonical SMILES: OC(=O)/C=C/c1ccc(cc1)OCc1ccccc1Cl
• InChI: InChI=1S/C16H13ClO3/c17-15-4-2-1-3-13(15)11-20-14-8-5-12(6-9-14)7-10-16(18)19/h1-10H,11H2,(H,18,19)/b10-7+
• InChIKey: GAPYHVXKEHLZQP-JXMROGBWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-3-{4-[(2-chlorophenyl)methoxy]phenyl}prop-2-enoic acid
• IUPAC Traditional name: (2E)-3-{4-[(2-chlorophenyl)methoxy]phenyl}prop-2-enoic acid
• Synonyms: (2E)-3-{4-[(2-chlorobenzyl)oxy]phenyl}acrylic acid

Database IDs

• CAS Number: 879642-95-2
• MDL Number: MFCD05863693

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.716664
• LogD (pH = 7.4): 1.1016858
• Log P: 4.306933
• Molar Refractivity: 78.9405 cm^3
• Polarizability: 30.169613 Å^3
• Polar Surface Area: 46.53 Å^2