6-(trifluoromethyl)pyridine-2-carbonitrile

• ChemBase ID: 246656
• Molecular Formular: C7H3F3N2
• Molecular Mass: 172.1073296
• Monoisotopic Mass: 172.02483277
• SMILES: C(c1nc(C#N)ccc1)(F)(F)F
• Canonical SMILES: N#Cc1cccc(n1)C(F)(F)F
• InChI: InChI=1S/C7H3F3N2/c8-7(9,10)6-3-1-2-5(4-11)12-6/h1-3H
• InChIKey: LXNGKPOIZPTXDL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(trifluoromethyl)pyridine-2-carbonitrile
• IUPAC Traditional name: 6-(trifluoromethyl)pyridine-2-carbonitrile
• Synonyms: 6-(trifluoromethyl)pyridine-2-carbonitrile; 2-CYANO-6-TRIFLUOROMETHYLPYRIDINE

Database IDs

• CAS Number: 887583-52-0
• MDL Number: MFCD07368048
• PubChem SID: 164302566
• PubChem CID: 21696618

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.2612188
• LogD (pH = 7.4): 2.2612188
• Log P: 2.2612188
• Molar Refractivity: 34.8524 cm^3
• Polarizability: 12.595195 Å^3
• Polar Surface Area: 36.68 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 36 - 38°C
• Hydrophobicity(logP): 1.407

Product Information

• Purity: 95%; 98%