2-chloro-4-(4-fluorophenyl)pyridine-3-carbonitrile

• ChemBase ID: 42598
• Molecular Formular: C12H6ClFN2
• Molecular Mass: 232.6408432
• Monoisotopic Mass: 232.0203541
• SMILES: c1cnc(c(c1c1ccc(cc1)F)C#N)Cl
• Canonical SMILES: N#Cc1c(Cl)nccc1c1ccc(cc1)F
• InChI: InChI=1S/C12H6ClFN2/c13-12-11(7-15)10(5-6-16-12)8-1-3-9(14)4-2-8/h1-6H
• InChIKey: ZAWJGGVQSMEJCE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-4-(4-fluorophenyl)pyridine-3-carbonitrile
• IUPAC Traditional name: 2-chloro-4-(4-fluorophenyl)pyridine-3-carbonitrile
• Synonyms: 2-Chloro-4-(4-fluorophenyl)nicotinonitrile

Database IDs

• MDL Number: MFCD08056678
• PubChem SID: 162047361
• PubChem CID: 18526050

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.2258186
• LogD (pH = 7.4): 3.2258186
• Log P: 3.2258186
• Molar Refractivity: 60.8414 cm^3
• Polarizability: 23.806982 Å^3
• Polar Surface Area: 36.68 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 150 - 152 °C; 150-152°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%