2-chloro-4-(trifluoromethyl)pyridine-3-carbonitrile

• ChemBase ID: 50981
• Molecular Formular: C7H2ClF3N2
• Molecular Mass: 206.5523896
• Monoisotopic Mass: 205.98586041
• SMILES: c1(c(C(F)(F)F)ccnc1Cl)C#N
• Canonical SMILES: N#Cc1c(Cl)nccc1C(F)(F)F
• InChI: InChI=1S/C7H2ClF3N2/c8-6-4(3-12)5(1-2-13-6)7(9,10)11/h1-2H
• InChIKey: FCYFQKPMNQFMKA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-4-(trifluoromethyl)pyridine-3-carbonitrile
• IUPAC Traditional name: 2-chloro-4-(trifluoromethyl)pyridine-3-carbonitrile
• Synonyms: 2-Chloro-4-(trifluoromethyl)nicotinonitrile; 2-Chloro-3-cyano-4-(trifluoromethyl)pyridine; 2-Chloro-4-(trifluoromethyl)pyridine-3-carbonitrile

Database IDs

• CAS Number: 896447-72-6
• MDL Number: MFCD14584807
• PubChem SID: 162055744
• PubChem CID: 11564708

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.31374
• LogD (pH = 7.4): 2.31374
• Log P: 2.31374
• Molar Refractivity: 41.4625 cm^3
• Polarizability: 14.669605 Å^3
• Polar Surface Area: 36.68 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: LMS; LMS °C

Safety Information

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

Product Information

• Purity: >95%