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

• ChemBase ID: 228264
• Molecular Formular: C11H7F2NO3
• Molecular Mass: 239.1749864
• Monoisotopic Mass: 239.03939953
• SMILES: C(=C\c1c(OC(F)F)cccc1)(\C(=O)O)/C#N
• Canonical SMILES: N#C/C(=C/c1ccccc1OC(F)F)/C(=O)O
• InChI: InChI=1S/C11H7F2NO3/c12-11(13)17-9-4-2-1-3-7(9)5-8(6-14)10(15)16/h1-5,11H,(H,15,16)/b8-5-
• InChIKey: MQYLJWZYVASSER-YVMONPNESA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD02725580
• PubChem SID: 164284174
• PubChem CID: 2384292

CALCULATED PROPERTIES

• Acid pKa: 1.8665508
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.560393
• LogD (pH = 7.4): -0.8081549
• Log P: 2.717032
• Molar Refractivity: 54.5856 cm^3
• Polarizability: 20.053318 Å^3
• Polar Surface Area: 70.32 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95%