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

• ChemBase ID: 228266
• Molecular Formular: C12H9F2NO4
• Molecular Mass: 269.2009664
• Monoisotopic Mass: 269.04996421
• SMILES: C(=C\c1cc(c(OC(F)F)cc1)OC)(/C(=O)O)\C#N
• Canonical SMILES: N#C/C(=C\c1ccc(c(c1)OC)OC(F)F)/C(=O)O
• InChI: InChI=1S/C12H9F2NO4/c1-18-10-5-7(4-8(6-15)11(16)17)2-3-9(10)19-12(13)14/h2-5,12H,1H3,(H,16,17)/b8-4+
• InChIKey: UBKCXBDGUPFXDL-XBXARRHUSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD06660550
• PubChem SID: 164284176
• PubChem CID: 5873400

CALCULATED PROPERTIES

• Acid pKa: 2.3227699
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.4584743
• LogD (pH = 7.4): -0.95797837
• Log P: 2.5593605
• Molar Refractivity: 61.0488 cm^3
• Polarizability: 22.617214 Å^3
• Polar Surface Area: 79.55 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95%