6-bromo-2-(trifluoromethyl)quinoline

• ChemBase ID: 67552
• Molecular Formular: C10H5BrF3N
• Molecular Mass: 276.0526096
• Monoisotopic Mass: 274.95574583
• SMILES: n1c(ccc2cc(ccc12)Br)C(F)(F)F
• Canonical SMILES: Brc1ccc2c(c1)ccc(n2)C(F)(F)F
• InChI: InChI=1S/C10H5BrF3N/c11-7-2-3-8-6(5-7)1-4-9(15-8)10(12,13)14/h1-5H
• InChIKey: KSGBXTJLAABRJI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-bromo-2-(trifluoromethyl)quinoline
• IUPAC Traditional name: 6-bromo-2-(trifluoromethyl)quinoline
• Synonyms: 6-Bromo-2-trifluoromethylquinoline

Database IDs

• CAS Number: 176722-64-8
• MDL Number: MFCD08166328
• PubChem SID: 162033287
• PubChem CID: 15325795

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.1633506
• LogD (pH = 7.4): 4.163352
• Log P: 4.163352
• Molar Refractivity: 53.2038 cm^3
• Polarizability: 20.940916 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%; 98%