(2Z)-3-[2-(difluoromethoxy)phenyl]-2-phenylprop-2-enoic acid

• ChemBase ID: 228263
• Molecular Formular: C16H12F2O3
• Molecular Mass: 290.2614864
• Monoisotopic Mass: 290.07545068
• SMILES: C(=C\c1c(OC(F)F)cccc1)(\C(=O)O)/c1ccccc1
• Canonical SMILES: FC(Oc1ccccc1/C=C(/c1ccccc1)\C(=O)O)F
• InChI: InChI=1S/C16H12F2O3/c17-16(18)21-14-9-5-4-8-12(14)10-13(15(19)20)11-6-2-1-3-7-11/h1-10,16H,(H,19,20)/b13-10-
• InChIKey: REGJOYOSKBAXEZ-RAXLEYEMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2Z)-3-[2-(difluoromethoxy)phenyl]-2-phenylprop-2-enoic acid
• IUPAC Traditional name: (2Z)-3-[2-(difluoromethoxy)phenyl]-2-phenylprop-2-enoic acid
• Synonyms: 3-(2-Difluoromethoxy-phenyl)-2-phenyl-acrylic acid

Database IDs

• MDL Number: MFCD02725579
• PubChem SID: 164284173
• PubChem CID: 2384286

CALCULATED PROPERTIES

• Acid pKa: 3.545778
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.6256378
• LogD (pH = 7.4): 1.2120589
• Log P: 4.5732613
• Molar Refractivity: 73.9841 cm^3
• Polarizability: 27.820711 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95%