2-chloro-6-(trifluoromethyl)pyridine-4-carbonitrile

• ChemBase ID: 798854
• Molecular Formular: C7H2ClF3N2
• Molecular Mass: 206.5523896
• Monoisotopic Mass: 205.98586041
• SMILES: c1(cc(nc(c1)C(F)(F)F)Cl)C#N
• Canonical SMILES: N#Cc1cc(Cl)nc(c1)C(F)(F)F
• InChI: InChI=1S/C7H2ClF3N2/c8-6-2-4(3-12)1-5(13-6)7(9,10)11/h1-2H
• InChIKey: DKJFUZIDAHUIJV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-6-(trifluoromethyl)pyridine-4-carbonitrile
• IUPAC Traditional name: 2-chloro-6-(trifluoromethyl)pyridine-4-carbonitrile
• Synonyms: 2-chloro-6-(trifluoromethyl)isonicotinonitrile

Database IDs

• CAS Number: 1196155-38-0

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.6995902
• LogD (pH = 7.4): 2.6995902
• Log P: 2.6995902
• Molar Refractivity: 41.0905 cm^3
• Polarizability: 14.658033 Å^3
• Polar Surface Area: 36.68 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%; 98%