3-bromo-6-(trifluoromethyl)imidazo[1,2-a]pyridine

• ChemBase ID: 42809
• Molecular Formular: C8H4BrF3N2
• Molecular Mass: 265.0299696
• Monoisotopic Mass: 263.9509948
• SMILES: n12c(ncc2Br)ccc(c1)C(F)(F)F
• Canonical SMILES: FC(c1ccc2n(c1)c(Br)cn2)(F)F
• InChI: InChI=1S/C8H4BrF3N2/c9-6-3-13-7-2-1-5(4-14(6)7)8(10,11)12/h1-4H
• InChIKey: YZGMUNVIHIZITF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-bromo-6-(trifluoromethyl)imidazo[1,2-a]pyridine
• IUPAC Traditional name: 3-bromo-6-(trifluoromethyl)imidazo[1,2-a]pyridine
• Synonyms: 3-Bromo-6-(trifluoromethyl)imidazo[1,2-a]pyridine

Database IDs

• CAS Number: 1146615-86-2
• MDL Number: MFCD12827771
• PubChem SID: 162047572
• PubChem CID: 45588228

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.8671043
• LogD (pH = 7.4): 2.1022184
• Log P: 2.106506
• Molar Refractivity: 49.3149 cm^3
• Polarizability: 17.73243 Å^3
• Polar Surface Area: 17.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 59 - 60 °C; 59-60°C

Safety Information

• Storage Warning: Harmful/Irritant; IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%