4-chloro-7-fluoroquinoline

• ChemBase ID: 274391
• Molecular Formular: C9H5ClFN
• Molecular Mass: 181.5941032
• Monoisotopic Mass: 181.00945507
• SMILES: c12c(cc(cc1)F)nccc2Cl
• Canonical SMILES: Fc1ccc2c(c1)nccc2Cl
• InChI: InChI=1S/C9H5ClFN/c10-8-3-4-12-9-5-6(11)1-2-7(8)9/h1-5H
• InChIKey: TTXZTTXOYYOVEV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-7-fluoroquinoline
• IUPAC Traditional name: 4-chloro-7-fluoroquinoline
• Synonyms: 4-chloro-7-fluoroquinoline

Database IDs

• CAS Number: 391-82-2
• MDL Number: MFCD00153094
• PubChem SID: 164330301
• PubChem CID: 15151229

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.8766265
• LogD (pH = 7.4): 2.8776343
• Log P: 2.8776472
• Molar Refractivity: 45.0005 cm^3
• Polarizability: 18.465292 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 71 - 73°C
• Hydrophobicity(logP): 2.991

Product Information

• Purity: 95%; 98%