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

• ChemBase ID: 10054
• Molecular Formular: C7H2ClF3N2
• Molecular Mass: 206.5523896
• Monoisotopic Mass: 205.98586041
• SMILES: c1c(nc(c(c1)C#N)Cl)C(F)(F)F
• Canonical SMILES: N#Cc1ccc(nc1Cl)C(F)(F)F
• InChI: InChI=1S/C7H2ClF3N2/c8-6-4(3-12)1-2-5(13-6)7(9,10)11/h1-2H
• InChIKey: CDSFASYGONAHHN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-6-(trifluoromethyl)pyridine-3-carbonitrile
• IUPAC Traditional name: 2-chloro-6-(trifluoromethyl)pyridine-3-carbonitrile
• Synonyms: 2-Chloro-6-(trifluoromethyl)nicotinonitrile; 2-Chloro-6-(trifluoromethyl)pyridine-3-carbonitrile; 2-Chloro-3-cyano-6-(trifluoromethyl)pyridine; 2-Chloro-6-(trifluoromethyl)nicotinonitrile 98%; 2-chloro-6-(trifluoromethyl)pyridine-3-carbonitrile

Database IDs

• CAS Number: 386704-06-9
• MDL Number: MFCD01862660
• PubChem SID: 160973361
• PubChem CID: 2778413

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: 14.672482 Å^3
• Polar Surface Area: 36.68 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 36-38°C; 37-38°C; 38 - 40°C
• Boiling Point: 74-76°C/0.8mm
• Hydrophobicity(logP): 1.801

Safety Information

• Storage Warning: Harmful/Irritant
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%; 97%