4-(trifluoromethyl)pyridine-2-carbonitrile

• ChemBase ID: 50947
• Molecular Formular: C7H3F3N2
• Molecular Mass: 172.1073296
• Monoisotopic Mass: 172.02483277
• SMILES: C(c1cc(C#N)ncc1)(F)(F)F
• Canonical SMILES: N#Cc1nccc(c1)C(F)(F)F
• InChI: InChI=1S/C7H3F3N2/c8-7(9,10)5-1-2-12-6(3-5)4-11/h1-3H
• InChIKey: CNUSUSDRUJDLFU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(trifluoromethyl)pyridine-2-carbonitrile
• IUPAC Traditional name: 4-(trifluoromethyl)pyridine-2-carbonitrile
• Synonyms: 4-(Trifluoromethyl)picolinonitrile; 4-(Trifluoromethyl)picolinonitrile; 2-Cyano-4-(trifluoromethyl)pyridine; 4-(Trifluoromethyl)pyridine-2-carbonitrile; 4-(Trifluoromethyl)-2-pyridinecarbonitrile

Database IDs

• CAS Number: 936841-69-9
• MDL Number: MFCD09038236
• PubChem SID: 162055710
• PubChem CID: 20310453

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.8753612
• LogD (pH = 7.4): 1.8753682
• Log P: 1.8753684
• Molar Refractivity: 35.2244 cm^3
• Polarizability: 12.59137 Å^3
• Polar Surface Area: 36.68 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 58 - 60 °C @ 1mm Hg; 58-60°C/1.5mm; 58-60°C@1.5mm

Safety Information

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

Product Information

• Purity: >95%; 95+%