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

• ChemBase ID: 43610
• Molecular Formular: C8H3BrClF3N2
• Molecular Mass: 299.4750296
• Monoisotopic Mass: 297.91202245
• SMILES: c1(c(n2c(n1)ccc(c2)Cl)Br)C(F)(F)F
• Canonical SMILES: Clc1ccc2n(c1)c(Br)c(n2)C(F)(F)F
• InChI: InChI=1S/C8H3BrClF3N2/c9-7-6(8(11,12)13)14-5-2-1-4(10)3-15(5)7/h1-3H
• InChIKey: XZYBSXQLNHMPPY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD12025923
• PubChem SID: 162048373
• PubChem CID: 45588274

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.095289
• LogD (pH = 7.4): 3.096387
• Log P: 3.096401
• Molar Refractivity: 53.7477 cm^3
• Polarizability: 19.762028 Å^3
• Polar Surface Area: 17.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 126 - 128 °C; 126-128°C

Safety Information

• Storage Warning: IRRITANT; Irritant/Light Sensitive
• TSCA Listed: false

Product Information

• Purity: >95%