3-chloro-5-(trifluoromethyl)pyridine-2-carbonitrile

• ChemBase ID: 39602
• Molecular Formular: C7H2ClF3N2
• Molecular Mass: 206.5523896
• Monoisotopic Mass: 205.98586041
• SMILES: c1(cnc(c(c1)Cl)C#N)C(F)(F)F
• Canonical SMILES: N#Cc1ncc(cc1Cl)C(F)(F)F
• InChI: InChI=1S/C7H2ClF3N2/c8-5-1-4(7(9,10)11)3-13-6(5)2-12/h1,3H
• InChIKey: FUPKVFJSGNZICR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-5-(trifluoromethyl)pyridine-2-carbonitrile
• IUPAC Traditional name: 3-chloro-5-(trifluoromethyl)pyridine-2-carbonitrile
• Synonyms: 2-Cyano-3-chloro-5-(trifluoromethyl)pyridine; 3-Chloro-5-(trifluoromethyl)pyridine-2-carbonitrile; 3-Chloro-5-(trifluoromethyl)-2-pyridinecarbonitrile; 3-Chloro-5-(trifluoromethyl)picolinonitrile

Database IDs

• CAS Number: 80194-70-3
• MDL Number: MFCD00664066
• PubChem SID: 161002909
• PubChem CID: 1473374

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.479413
• LogD (pH = 7.4): 2.479413
• Log P: 2.479413
• Molar Refractivity: 40.0292 cm^3
• Polarizability: 14.633156 Å^3
• Polar Surface Area: 36.68 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: Oil
• Boiling Point: 90°C/11mm

Safety Information

• Storage Warning: Harmful/Irritant/Store under Argon/Keep Cold; IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; 95+%