4-chloro-8-fluoroquinoline

• ChemBase ID: 7690
• Molecular Formular: C9H5ClFN
• Molecular Mass: 181.5941032
• Monoisotopic Mass: 181.00945507
• SMILES: c1cc(c2c(c1)c(ccn2)Cl)F
• Canonical SMILES: Clc1ccnc2c1cccc2F
• InChI: InChI=1S/C9H5ClFN/c10-7-4-5-12-9-6(7)2-1-3-8(9)11/h1-5H
• InChIKey: NUIMKHDPMIPYFI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-8-fluoroquinoline
• IUPAC Traditional name: 4-chloro-8-fluoroquinoline
• Synonyms: 4-Chloro-8-fluoroquinoline; 4-Chloro-8-fluoro-quinoline; 4-Chloro-8-fluoroquinoline; 4-氯-8-氟喹啉

Database IDs

• CAS Number: 63010-72-0
• MDL Number: MFCD00278785
• PubChem SID: 160970997
• PubChem CID: 2736587

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.877638
• LogD (pH = 7.4): 2.877647
• Log P: 2.8776472
• Molar Refractivity: 45.0005 cm^3
• Polarizability: 18.470015 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.849

Safety Information

• Storage Warning: Irritant
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 95+%; 98%