8-bromo-2-(trifluoromethyl)quinoline

• ChemBase ID: 100583
• Molecular Formular: C10H5BrF3N
• Molecular Mass: 276.0526096
• Monoisotopic Mass: 274.95574583
• SMILES: n1c(ccc2cccc(c12)Br)C(F)(F)F
• Canonical SMILES: Brc1cccc2c1nc(cc2)C(F)(F)F
• InChI: InChI=1S/C10H5BrF3N/c11-7-3-1-2-6-4-5-8(10(12,13)14)15-9(6)7/h1-5H
• InChIKey: OSWXDIFARUFKTR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 176722-63-7
• MDL Number: MFCD08741357
• PubChem SID: 162086562
• PubChem CID: 15325794

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.1633515
• LogD (pH = 7.4): 4.163352
• Log P: 4.163352
• Molar Refractivity: 53.2038 cm^3
• Polarizability: 20.948769 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%