2-chloro-6-fluoroquinoline-3-carbonitrile

• ChemBase ID: 805144
• Molecular Formular: C10H4ClFN2
• Molecular Mass: 206.6035632
• Monoisotopic Mass: 206.00470404
• SMILES: c1cc2c(cc1F)cc(c(n2)Cl)C#N
• Canonical SMILES: N#Cc1cc2cc(F)ccc2nc1Cl
• InChI: InChI=1S/C10H4ClFN2/c11-10-7(5-13)3-6-4-8(12)1-2-9(6)14-10/h1-4H
• InChIKey: DSSHKNDTEAQJEZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-6-fluoroquinoline-3-carbonitrile
• IUPAC Traditional name: 2-chloro-6-fluoroquinoline-3-carbonitrile
• Synonyms: 2-CHLORO-6-FLUOROQUINOLINE-3-CARBONITRILE

Database IDs

• CAS Number: 948291-71-2

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.9539204
• LogD (pH = 7.4): 2.9539204
• Log P: 2.9539204
• Molar Refractivity: 51.7834 cm^3
• Polarizability: 20.37957 Å^3
• Polar Surface Area: 36.68 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%