4-chloro-7-fluoroquinoline-3-carbonitrile

• ChemBase ID: 800989
• Molecular Formular: C10H4ClFN2
• Molecular Mass: 206.6035632
• Monoisotopic Mass: 206.00470404
• SMILES: c1(cc2c(cc1)c(c(cn2)C#N)Cl)F
• Canonical SMILES: N#Cc1cnc2c(c1Cl)ccc(c2)F
• InChI: InChI=1S/C10H4ClFN2/c11-10-6(4-13)5-14-9-3-7(12)1-2-8(9)10/h1-3,5H
• InChIKey: GLDPOBFSPURDRC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-7-fluoroquinoline-3-carbonitrile
• IUPAC Traditional name: 4-chloro-7-fluoroquinoline-3-carbonitrile
• Synonyms: 4-Chloro-7-fluoro-quinoline-3-carbonitrile

Database IDs

• CAS Number: 622369-70-4

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.733743
• LogD (pH = 7.4): 2.7337432
• Log P: 2.7337432
• Molar Refractivity: 50.7221 cm^3
• Polarizability: 20.329912 Å^3
• Polar Surface Area: 36.68 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%