4-chloro-6,7-difluoroquinoline-3-carbonitrile

• ChemBase ID: 800991
• Molecular Formular: C10H3ClF2N2
• Molecular Mass: 224.5940264
• Monoisotopic Mass: 223.99528223
• SMILES: c1(cc2c(cc1F)c(c(cn2)C#N)Cl)F
• Canonical SMILES: N#Cc1cnc2c(c1Cl)cc(c(c2)F)F
• InChI: InChI=1S/C10H3ClF2N2/c11-10-5(3-14)4-15-9-2-8(13)7(12)1-6(9)10/h1-2,4H
• InChIKey: AVMMVXQSCOUIFD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-6,7-difluoroquinoline-3-carbonitrile
• IUPAC Traditional name: 4-chloro-6,7-difluoroquinoline-3-carbonitrile
• Synonyms: 4-Chloro-6,7-difluoro-quinoline-3-carbonitrile

Database IDs

• CAS Number: 886362-75-0

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.876445
• LogD (pH = 7.4): 2.8764453
• Log P: 2.8764453
• Molar Refractivity: 50.9385 cm^3
• Polarizability: 20.069046 Å^3
• Polar Surface Area: 36.68 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%