6-chloro-3-(trifluoromethyl)pyridine-2-carbonitrile

• ChemBase ID: 292616
• Molecular Formular: C7H2ClF3N2
• Molecular Mass: 206.5523896
• Monoisotopic Mass: 205.98586041
• SMILES: N#Cc1nc(Cl)ccc1C(F)(F)F
• Canonical SMILES: N#Cc1nc(Cl)ccc1C(F)(F)F
• InChI: InChI=1S/C7H2ClF3N2/c8-6-2-1-4(7(9,10)11)5(3-12)13-6/h1-2H
• InChIKey: SQTMSBJBTATQID-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-chloro-3-(trifluoromethyl)pyridine-2-carbonitrile
• IUPAC Traditional name: 6-chloro-3-(trifluoromethyl)pyridine-2-carbonitrile
• Synonyms: 6-Chloro-3-(trifluoromethyl)picolinonitrile

Database IDs

• CAS Number: 401590-41-8
• PubChem SID: 180678147
• PubChem CID: 22028216

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: 14.659486 Å^3
• Polar Surface Area: 36.68 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%