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

• ChemBase ID: 42881
• Molecular Formular: C16H12F2O3
• Molecular Mass: 290.2614864
• Monoisotopic Mass: 290.07545068
• SMILES: C(=O)(/C=C/c1ccc(OCc2cc(c(cc2)F)F)cc1)O
• Canonical SMILES: OC(=O)/C=C/c1ccc(cc1)OCc1ccc(c(c1)F)F
• InChI: InChI=1S/C16H12F2O3/c17-14-7-3-12(9-15(14)18)10-21-13-5-1-11(2-6-13)4-8-16(19)20/h1-9H,10H2,(H,19,20)/b8-4+
• InChIKey: YQMNUKYTAJGSDO-XBXARRHUSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09972209
• PubChem SID: 162047644
• PubChem CID: 22476620

CALCULATED PROPERTIES

• Acid pKa: 3.9537868
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.4343941
• LogD (pH = 7.4): 0.8033181
• Log P: 3.988292
• Molar Refractivity: 74.5685 cm^3
• Polarizability: 27.68644 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 230 - 232 °C; 230-232°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%