5-chloro-3-fluoropyridine-2-carbonitrile

• ChemBase ID: 64842
• Molecular Formular: C6H2ClFN2
• Molecular Mass: 156.5448832
• Monoisotopic Mass: 155.98905397
• SMILES: c1(cnc(c(c1)F)C#N)Cl
• Canonical SMILES: N#Cc1ncc(cc1F)Cl
• InChI: InChI=1S/C6H2ClFN2/c7-4-1-5(8)6(2-9)10-3-4/h1,3H
• InChIKey: CNRYBSVCHUPCDV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 207994-11-4
• MDL Number: MFCD07375055
• PubChem SID: 162030581
• PubChem CID: 22013562

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: 12.969843 Å^3
• Polar Surface Area: 36.68 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT; Toxic/Store under Argon
• TSCA Listed: false

Product Information

• Purity: 97%; 98%