4-chloro-6-fluoro-2-(trifluoromethyl)quinoline

• ChemBase ID: 7646
• Molecular Formular: C10H4ClF4N
• Molecular Mass: 249.5920728
• Monoisotopic Mass: 248.99683969
• SMILES: c1(ccc2c(c1)c(cc(n2)C(F)(F)F)Cl)F
• Canonical SMILES: Fc1ccc2c(c1)c(Cl)cc(n2)C(F)(F)F
• InChI: InChI=1S/C10H4ClF4N/c11-7-4-9(10(13,14)15)16-8-2-1-5(12)3-6(7)8/h1-4H
• InChIKey: BLIVSENQFPJREV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-6-fluoro-2-(trifluoromethyl)quinoline
• IUPAC Traditional name: 4-chloro-6-fluoro-2-(trifluoromethyl)quinoline
• Synonyms: 3-CHLORO-4-FLUORONITROBENZENE; 4-Chloro-6-fluoro-2-(trifluoromethyl)quinoline 97%; 4-Chloro-6-fluoro-2-(trifluoromethyl)quinoline

Database IDs

• CAS Number: 59611-55-1; 350-30-1
• EC Number: 206-499-3
• MDL Number: MFCD00276579
• PubChem SID: 160970953
• PubChem CID: 2736591

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.141346
• LogD (pH = 7.4): 4.141346
• Log P: 4.141346
• Molar Refractivity: 50.6022 cm^3
• Polarizability: 19.73458 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 78-81°C

Safety Information

• Storage Warning: Irritant
• RTECS: CZ0720000
• TSCA Listed: false

DETAILS

MP Biomedicals - 05202189

MP Biomedicals Rare Chemical collection