7-chloro-8-fluoroquinoline

• ChemBase ID: 98860
• Molecular Formular: C9H5ClFN
• Molecular Mass: 181.5941032
• Monoisotopic Mass: 181.00945507
• SMILES: n1c2c(ccc1)ccc(c2F)Cl
• Canonical SMILES: Clc1ccc2c(c1F)nccc2
• InChI: InChI=1S/C9H5ClFN/c10-7-4-3-6-2-1-5-12-9(6)8(7)11/h1-5H
• InChIKey: LAJPQDMKHLGGQH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-chloro-8-fluoroquinoline
• IUPAC Traditional name: 7-chloro-8-fluoroquinoline
• Synonyms: 7-Chloro-8-fluoro-1-azanaphthalene; 7-Chloro-8-fluoroquinoline

Database IDs

• CAS Number: 1133116-09-2
• MDL Number: MFCD11855931
• PubChem SID: 162085207
• PubChem CID: 45790930

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.8776164
• LogD (pH = 7.4): 2.8776467
• Log P: 2.8776472
• Molar Refractivity: 45.0005 cm^3
• Polarizability: 18.489464 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Harmful/Irritant/Air Sensitive/Store under Argon