methyl (2Z)-3-chloro-2-cyano-4,4-difluorobut-2-enoate

• ChemBase ID: 804446
• Molecular Formular: C6H4ClF2NO2
• Molecular Mass: 195.5512664
• Monoisotopic Mass: 194.98986249
• SMILES: C(/C(=C(/C(=O)OC)\C#N)/Cl)(F)F
• Canonical SMILES: N#C/C(=C(\C(F)F)/Cl)/C(=O)OC
• InChI: InChI=1S/C6H4ClF2NO2/c1-12-6(11)3(2-10)4(7)5(8)9/h5H,1H3/b4-3-
• InChIKey: QPVSNDFCPDTAKN-ARJAWSKDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (2Z)-3-chloro-2-cyano-4,4-difluorobut-2-enoate
• IUPAC Traditional name: methyl (2Z)-3-chloro-2-cyano-4,4-difluorobut-2-enoate
• Synonyms: METHYL 3-CHLORO-2-CYANO-4,4-DIFLUOROCROTONATE

Database IDs

• CAS Number: 425395-33-1

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.223098
• LogD (pH = 7.4): 1.223098
• Log P: 1.223098
• Molar Refractivity: 37.5466 cm^3
• Polarizability: 13.936256 Å^3
• Polar Surface Area: 50.09 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%