(Z)-N-(4-cyanophenyl)-2,2,2-trifluoroethenecarbonimidoyl chloride

• ChemBase ID: 261243
• Molecular Formular: C9H4ClF3N2
• Molecular Mass: 232.5896696
• Monoisotopic Mass: 232.00151048
• SMILES: C(/C(=N/c1ccc(C#N)cc1)/Cl)(F)(F)F
• Canonical SMILES: N#Cc1ccc(cc1)/N=C(/C(F)(F)F)\Cl
• InChI: InChI=1S/C9H4ClF3N2/c10-8(9(11,12)13)15-7-3-1-6(5-14)2-4-7/h1-4H/b15-8-
• InChIKey: IGYBENMMHHHAGQ-NVNXTCNLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (Z)-N-(4-cyanophenyl)-2,2,2-trifluoroethenecarbonimidoyl chloride
• IUPAC Traditional name: (Z)-N-(4-cyanophenyl)-2,2,2-trifluoroethenecarbonimidoyl chloride
• Synonyms: N-(4-cyanophenyl)-2,2,2-trifluoroethanecarbonimidoyl chloride

Database IDs

• MDL Number: MFCD11201012
• PubChem SID: 164317153
• PubChem CID: 43148435

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.4601674
• LogD (pH = 7.4): 3.4601674
• Log P: 3.4601674
• Molar Refractivity: 51.9796 cm^3
• Polarizability: 17.893034 Å^3
• Polar Surface Area: 36.15 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 158 - 160°C
• Hydrophobicity(logP): 2.743

Product Information

• Purity: 95%