6-fluoro-5-methylpyridine-3-carbonitrile

• ChemBase ID: 95148
• Molecular Formular: C7H5FN2
• Molecular Mass: 136.1264032
• Monoisotopic Mass: 136.04367639
• SMILES: n1c(c(cc(c1)C#N)C)F
• Canonical SMILES: N#Cc1cnc(c(c1)C)F
• InChI: InChI=1S/C7H5FN2/c1-5-2-6(3-9)4-10-7(5)8/h2,4H,1H3
• InChIKey: ODAVABJWORVQDH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-fluoro-5-methylpyridine-3-carbonitrile
• IUPAC Traditional name: 6-fluoro-5-methylpyridine-3-carbonitrile
• Synonyms: 5-Cyano-2-fluoro-3-methylpyridine; 5-Cyano-2-fluoro-3-picoline; 6-Fluoro-5-methylnicotinonitrile

Database IDs

• CAS Number: 261625-67-6
• MDL Number: MFCD03095095
• PubChem SID: 162081798
• PubChem CID: 23288269

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.6617236
• LogD (pH = 7.4): 1.6617236
• Log P: 1.6617236
• Molar Refractivity: 35.895 cm^3
• Polarizability: 12.73072 Å^3
• Polar Surface Area: 36.68 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Toxic

Product Information

• Purity: 98%