4-chloro-8-fluoroquinoline-3-carbonitrile

• ChemBase ID: 260966
• Molecular Formular: C10H4ClFN2
• Molecular Mass: 206.6035632
• Monoisotopic Mass: 206.00470404
• SMILES: c12c(ncc(c1Cl)C#N)c(F)ccc2
• Canonical SMILES: N#Cc1cnc2c(c1Cl)cccc2F
• InChI: InChI=1S/C10H4ClFN2/c11-9-6(4-13)5-14-10-7(9)2-1-3-8(10)12/h1-3,5H
• InChIKey: DPDJYAMGLVCYRW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-8-fluoroquinoline-3-carbonitrile
• IUPAC Traditional name: 4-chloro-8-fluoroquinoline-3-carbonitrile
• Synonyms: 4-chloro-8-fluoroquinoline-3-carbonitrile; 4-Chloro-8-fluoro-quinoline-3-carbonitrile

Database IDs

• MDL Number: MFCD09261358
• PubChem SID: 164316876
• PubChem CID: 24711608

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.7337432
• LogD (pH = 7.4): 2.7337432
• Log P: 2.7337432
• Molar Refractivity: 50.7221 cm^3
• Polarizability: 20.33504 Å^3
• Polar Surface Area: 36.68 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 160 - 162°C
• Hydrophobicity(logP): 2.42

Product Information

• Purity: 95%; 97%