4-bromo-2-(trifluoromethyl)quinoline

• ChemBase ID: 97774
• Molecular Formular: C10H5BrF3N
• Molecular Mass: 276.0526096
• Monoisotopic Mass: 274.95574583
• SMILES: n1c2c(c(cc1C(F)(F)F)Br)cccc2
• Canonical SMILES: Brc1cc(nc2c1cccc2)C(F)(F)F
• InChI: InChI=1S/C10H5BrF3N/c11-7-5-9(10(12,13)14)15-8-4-2-1-3-6(7)8/h1-5H
• InChIKey: JRTGGNDDSKKPQE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromo-2-(trifluoromethyl)quinoline
• IUPAC Traditional name: 4-bromo-2-(trifluoromethyl)quinoline
• Synonyms: 4-Bromo-2-(trifluoromethyl)-1-azanaphthalene; 4-Bromo-2-(trifluoromethyl)quinoline

Database IDs

• CAS Number: 18706-25-7
• MDL Number: MFCD00277488
• PubChem SID: 162084326
• PubChem CID: 12661303

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.163351
• LogD (pH = 7.4): 4.163352
• Log P: 4.163352
• Molar Refractivity: 53.2038 cm^3
• Polarizability: 20.944561 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

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

Product Information

• Purity: 98%