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

• ChemBase ID: 44232
• Molecular Formular: C16H13FO3
• Molecular Mass: 272.2710232
• Monoisotopic Mass: 272.0848725
• SMILES: C(=O)(/C=C/c1ccc(OCc2ccc(F)cc2)cc1)O
• Canonical SMILES: OC(=O)/C=C/c1ccc(cc1)OCc1ccc(cc1)F
• InChI: InChI=1S/C16H13FO3/c17-14-6-1-13(2-7-14)11-20-15-8-3-12(4-9-15)5-10-16(18)19/h1-10H,11H2,(H,18,19)/b10-5+
• InChIKey: KOLALLMUHXRTGD-BJMVGYQFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-3-{4-[(4-fluorophenyl)methoxy]phenyl}prop-2-enoic acid; 3-{4-[(4-fluorophenyl)methoxy]phenyl}prop-2-enoic acid
• IUPAC Traditional name: (2E)-3-{4-[(4-fluorophenyl)methoxy]phenyl}prop-2-enoic acid; 3-{4-[(4-fluorophenyl)methoxy]phenyl}prop-2-enoic acid
• Synonyms: 3-{4-[(4-Fluorobenzyl)oxy]phenyl}acrylic acid; trans-3-[4-(4-Fluorobenzyloxy)phenyl]acrylic acid; 4-(4-Fluorobenzyloxy)cinnamic acid

Database IDs

• CAS Number: 175136-19-3
• MDL Number: MFCD00173647
• PubChem SID: 162048995
• PubChem CID: 2063243

CALCULATED PROPERTIES

• Acid pKa: 3.9797702
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.3166764
• LogD (pH = 7.4): 0.67503184
• Log P: 3.84559
• Molar Refractivity: 74.3521 cm^3
• Polarizability: 27.96304 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 209 - 210 °C; 209-210°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: >95%