4-(trifluoromethyl)pyridine-3-carbonitrile

• ChemBase ID: 6639
• Molecular Formular: C7H3F3N2
• Molecular Mass: 172.1073296
• Monoisotopic Mass: 172.02483277
• SMILES: c1cncc(c1C(F)(F)F)C#N
• Canonical SMILES: N#Cc1cnccc1C(F)(F)F
• InChI: InChI=1S/C7H3F3N2/c8-7(9,10)6-1-2-12-4-5(6)3-11/h1-2,4H
• InChIKey: DHIRCRHQLUNYDS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(trifluoromethyl)pyridine-3-carbonitrile
• IUPAC Traditional name: 4-(trifluoromethyl)pyridine-3-carbonitrile
• Synonyms: 3-Cyano-4-(trifluoromethyl)pyridine; 4-(Trifluoromethyl)nicotinonitrile; 3-Cyano-4-(trifluoromethyl)pyridine 95+%; 4-(trifluoromethyl)nicotinonitrile

Database IDs

• CAS Number: 13600-43-6
• MDL Number: MFCD00153107
• PubChem SID: 160969946
• PubChem CID: 2736743

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.4894994
• LogD (pH = 7.4): 1.4895178
• Log P: 1.489518
• Molar Refractivity: 35.5964 cm^3
• Polarizability: 12.588069 Å^3
• Polar Surface Area: 36.68 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 75-77°C/15mm

Safety Information

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

Product Information

• Purity: 95%; 95+%; 97%