4,5-dichloro-8-fluoroquinoline-3-carbonitrile

• ChemBase ID: 260930
• Molecular Formular: C10H3Cl2FN2
• Molecular Mass: 241.0486232
• Monoisotopic Mass: 239.96573169
• SMILES: c12c(ncc(c1Cl)C#N)c(ccc2Cl)F
• Canonical SMILES: N#Cc1cnc2c(c1Cl)c(Cl)ccc2F
• InChI: InChI=1S/C10H3Cl2FN2/c11-6-1-2-7(13)10-8(6)9(12)5(3-14)4-15-10/h1-2,4H
• InChIKey: LWUJRYZJTPFKRN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,5-dichloro-8-fluoroquinoline-3-carbonitrile
• IUPAC Traditional name: 4,5-dichloro-8-fluoroquinoline-3-carbonitrile
• Synonyms: 4,5-dichloro-8-fluoroquinoline-3-carbonitrile

Database IDs

• MDL Number: MFCD09935381
• PubChem SID: 164316840
• PubChem CID: 24696702

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: 22.268272 Å^3
• Polar Surface Area: 36.68 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 191 - 193°C
• Hydrophobicity(logP): 3.136

Product Information

• Purity: 95%