5-(4-fluorophenyl)pyridine-2-carbonitrile

• ChemBase ID: 66531
• Molecular Formular: C12H7FN2
• Molecular Mass: 198.1957832
• Monoisotopic Mass: 198.05932645
• SMILES: c1(ccc(cn1)c1ccc(cc1)F)C#N
• Canonical SMILES: N#Cc1ccc(cn1)c1ccc(cc1)F
• InChI: InChI=1S/C12H7FN2/c13-11-4-1-9(2-5-11)10-3-6-12(7-14)15-8-10/h1-6,8H
• InChIKey: KALUPEPKKYIXDT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(4-fluorophenyl)pyridine-2-carbonitrile
• IUPAC Traditional name: 5-(4-fluorophenyl)pyridine-2-carbonitrile
• Synonyms: 5-(4-Fluorophenyl)pyridine-2-carbonitrile

Database IDs

• CAS Number: 914349-75-0
• MDL Number: MFCD07782038
• PubChem SID: 162032269
• PubChem CID: 45036905

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.7874424
• LogD (pH = 7.4): 2.7874472
• Log P: 2.7874472
• Molar Refractivity: 54.6033 cm^3
• Polarizability: 21.865501 Å^3
• Polar Surface Area: 36.68 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%; 98%