4,7-dichloro-6-fluoroquinoline-3-carbonitrile

• ChemBase ID: 800990
• Molecular Formular: C10H3Cl2FN2
• Molecular Mass: 241.0486232
• Monoisotopic Mass: 239.96573169
• SMILES: c1(cc2c(cc1F)c(c(cn2)C#N)Cl)Cl
• Canonical SMILES: N#Cc1cnc2c(c1Cl)cc(c(c2)Cl)F
• InChI: InChI=1S/C10H3Cl2FN2/c11-7-2-9-6(1-8(7)13)10(12)5(3-14)4-15-9/h1-2,4H
• InChIKey: OPIVJCMKKAHGNB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,7-dichloro-6-fluoroquinoline-3-carbonitrile
• IUPAC Traditional name: 4,7-dichloro-6-fluoroquinoline-3-carbonitrile
• Synonyms: 4,7-Dichloro-6-fluoro-quinoline-3-carbonitrile

Database IDs

• CAS Number: 886362-74-9

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.3377879
• LogD (pH = 7.4): 3.3377879
• Log P: 3.3377879
• Molar Refractivity: 55.5269 cm^3
• Polarizability: 22.277529 Å^3
• Polar Surface Area: 36.68 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%