2-chloro-5-fluoropyridine-3-carbonitrile

• ChemBase ID: 65627
• Molecular Formular: C6H2ClFN2
• Molecular Mass: 156.5448832
• Monoisotopic Mass: 155.98905397
• SMILES: c1(cnc(c(c1)C#N)Cl)F
• Canonical SMILES: N#Cc1cc(F)cnc1Cl
• InChI: InChI=1S/C6H2ClFN2/c7-6-4(2-9)1-5(8)3-10-6/h1,3H
• InChIKey: SUBZTZVHVGYOPM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-5-fluoropyridine-3-carbonitrile
• IUPAC Traditional name: 2-chloro-5-fluoropyridine-3-carbonitrile
• Synonyms: 2-Chloro-5-fluoronicotinonitrile

Database IDs

• CAS Number: 791644-48-9
• MDL Number: MFCD15526908
• PubChem SID: 162031366
• PubChem CID: 23110851

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.5785934
• LogD (pH = 7.4): 1.5785934
• Log P: 1.5785934
• Molar Refractivity: 35.7052 cm^3
• Polarizability: 13.01889 Å^3
• Polar Surface Area: 36.68 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 97%