3-(trifluoromethyl)pyridine-2-carbonitrile

• ChemBase ID: 112949
• Molecular Formular: C7H3F3N2
• Molecular Mass: 172.1073296
• Monoisotopic Mass: 172.02483277
• SMILES: C(c1c(C#N)nccc1)(F)(F)F
• Canonical SMILES: N#Cc1ncccc1C(F)(F)F
• InChI: InChI=1S/C7H3F3N2/c8-7(9,10)5-2-1-3-12-6(5)4-11/h1-3H
• InChIKey: RDEFTHKSTLWCEU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(trifluoromethyl)pyridine-2-carbonitrile
• IUPAC Traditional name: 3-(trifluoromethyl)pyridine-2-carbonitrile
• Synonyms: 3-(trifluoromethyl)pyridine-2-carbonitrile; 3-(Trifluoromethyl)picolinonitrile; 3-TRIFLUOROMETHYL-PYRIDINE-2-CARBONITRILE

Database IDs

• CAS Number: 406933-21-9
• MDL Number: MFCD02091399
• PubChem SID: 162097584
• PubChem CID: 22321574

CALCULATED PROPERTIES

• Molar Refractivity: 35.2244 cm^3
• Polarizability: 12.592926 Å^3
• Polar Surface Area: 36.68 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.8753659
• LogD (pH = 7.4): 1.8753684
• Log P: 1.8753684

PROPERTIES

Physical Property

• Melting Point: 120 °C

Product Information

• Purity: >95%; 95+%; 98%