(2E)-2-cyano-3-[4-(difluoromethoxy)phenyl]prop-2-enoic acid

• ChemBase ID: 228315
• Molecular Formular: C11H7F2NO3
• Molecular Mass: 239.1749864
• Monoisotopic Mass: 239.03939953
• SMILES: C(=C\c1ccc(OC(F)F)cc1)(/C(=O)O)\C#N
• Canonical SMILES: FC(Oc1ccc(cc1)/C=C(/C(=O)O)\C#N)F
• InChI: InChI=1S/C11H7F2NO3/c12-11(13)17-9-3-1-7(2-4-9)5-8(6-14)10(15)16/h1-5,11H,(H,15,16)/b8-5+
• InChIKey: BBUHYYKEHFISLK-VMPITWQZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-2-cyano-3-[4-(difluoromethoxy)phenyl]prop-2-enoic acid
• IUPAC Traditional name: (2E)-2-cyano-3-[4-(difluoromethoxy)phenyl]prop-2-enoic acid
• Synonyms: 2-Cyano-3-(4-difluoromethoxy-phenyl)-acrylic acid

Database IDs

• MDL Number: MFCD06660557
• PubChem SID: 164284225
• PubChem CID: 5931276

CALCULATED PROPERTIES

• Acid pKa: 2.3456438
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.28485474
• LogD (pH = 7.4): -0.79966074
• Log P: 2.717032
• Molar Refractivity: 54.5856 cm^3
• Polarizability: 20.051222 Å^3
• Polar Surface Area: 70.32 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95%