4-chloro-5-fluoroquinoline

• ChemBase ID: 52817
• Molecular Formular: C9H5ClFN
• Molecular Mass: 181.5941032
• Monoisotopic Mass: 181.00945507
• SMILES: c1ccc2c(c1F)c(ccn2)Cl
• Canonical SMILES: Fc1cccc2c1c(Cl)ccn2
• InChI: InChI=1S/C9H5ClFN/c10-6-4-5-12-8-3-1-2-7(11)9(6)8/h1-5H
• InChIKey: DYIKKKLIBMNUEU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-5-fluoroquinoline
• IUPAC Traditional name: 4-chloro-5-fluoroquinoline
• Synonyms: 4-Chloro-5-fluoroquinoline

Database IDs

• CAS Number: 1229037-03-9
• MDL Number: MFCD08063197
• PubChem SID: 162057580
• PubChem CID: 49757960

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.8755574
• LogD (pH = 7.4): 2.8776207
• Log P: 2.8776472
• Molar Refractivity: 45.0005 cm^3
• Polarizability: 18.476969 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%