4-chloro-5-fluoropyridine-2-carbonitrile

• ChemBase ID: 801800
• Molecular Formular: C6H2ClFN2
• Molecular Mass: 156.5448832
• Monoisotopic Mass: 155.98905397
• SMILES: n1c(cc(c(c1)F)Cl)C#N
• Canonical SMILES: N#Cc1ncc(c(c1)Cl)F
• InChI: InChI=1S/C6H2ClFN2/c7-5-1-4(2-9)10-3-6(5)8/h1,3H
• InChIKey: BBKXFSJFVSCOKU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-5-fluoropyridine-2-carbonitrile
• IUPAC Traditional name: 4-chloro-5-fluoropyridine-2-carbonitrile
• Synonyms: 4-CHLORO-5-FLUOROPYRIDINE-2-CARBONITRILE

Database IDs

• CAS Number: 1260663-56-6

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.7442665
• LogD (pH = 7.4): 1.7442665
• Log P: 1.7442665
• Molar Refractivity: 34.2719 cm^3
• Polarizability: 12.981541 Å^3
• Polar Surface Area: 36.68 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%