8-bromo-4-chloro-2-(trifluoromethyl)quinoline

• ChemBase ID: 95930
• Molecular Formular: C10H4BrClF3N
• Molecular Mass: 310.4976696
• Monoisotopic Mass: 308.91677347
• SMILES: n1c(cc(c2cccc(c12)Br)Cl)C(F)(F)F
• Canonical SMILES: Brc1cccc2c1nc(cc2Cl)C(F)(F)F
• InChI: InChI=1S/C10H4BrClF3N/c11-6-3-1-2-5-7(12)4-8(10(13,14)15)16-9(5)6/h1-4H
• InChIKey: KKGSBQKOZKBRKL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-bromo-4-chloro-2-(trifluoromethyl)quinoline
• IUPAC Traditional name: 8-bromo-4-chloro-2-(trifluoromethyl)quinoline
• Synonyms: 8-Bromo-4-chloro-2-(trifluoromethyl)quinoline

Database IDs

• CAS Number: 655235-61-3
• MDL Number: MFCD00174293
• PubChem SID: 162082579
• PubChem CID: 628370

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.7673965
• LogD (pH = 7.4): 4.7673965
• Log P: 4.7673965
• Molar Refractivity: 58.0086 cm^3
• Polarizability: 22.959059 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 67.5-71°C

Safety Information

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

Product Information

• Purity: 97%