3-[2-(3,5-difluorophenoxy)phenyl]prop-2-enoic acid

• ChemBase ID: 42466
• Molecular Formular: C15H10F2O3
• Molecular Mass: 276.2349064
• Monoisotopic Mass: 276.05980062
• SMILES: c1(Oc2c(/C=C/C(=O)O)cccc2)cc(cc(c1)F)F
• Canonical SMILES: OC(=O)/C=C/c1ccccc1Oc1cc(F)cc(c1)F
• InChI: InChI=1S/C15H10F2O3/c16-11-7-12(17)9-13(8-11)20-14-4-2-1-3-10(14)5-6-15(18)19/h1-9H,(H,18,19)/b6-5+
• InChIKey: YYTZSEVRYLWYAZ-AATRIKPKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[2-(3,5-difluorophenoxy)phenyl]prop-2-enoic acid; (2E)-3-[2-(3,5-difluorophenoxy)phenyl]prop-2-enoic acid
• IUPAC Traditional name: 3-[2-(3,5-difluorophenoxy)phenyl]prop-2-enoic acid; (2E)-3-[2-(3,5-difluorophenoxy)phenyl]prop-2-enoic acid
• Synonyms: (2E)-3-[2-(3,5-Difluorophenoxy)phenyl]acrylic acid; trans-3-[2-(3,5-Difluorophenoxy)phenyl]prop-2-enoic acid; trans-2-(3,5-Difluorophenoxy)cinnamic acid; (E)-3-[2-(3,5-Difluorophenoxy)phenyl]-2-propenoic acid

Database IDs

• MDL Number: MFCD05663813
• PubChem SID: 162047229
• PubChem CID: 5399185

CALCULATED PROPERTIES

• Acid pKa: 3.531725
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.9606229
• LogD (pH = 7.4): 0.5561112
• Log P: 3.9217772
• Molar Refractivity: 69.7335 cm^3
• Polarizability: 25.923326 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 185 - 188 °C; 185-188°C

Safety Information

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

Product Information

• Purity: >95%