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

• ChemBase ID: 43609
• Molecular Formular: C8H4BrF3N2
• Molecular Mass: 265.0299696
• Monoisotopic Mass: 263.9509948
• SMILES: c1(c(n2c(n1)cccc2)Br)C(F)(F)F
• Canonical SMILES: Brc1n2ccccc2nc1C(F)(F)F
• InChI: InChI=1S/C8H4BrF3N2/c9-7-6(8(10,11)12)13-5-3-1-2-4-14(5)7/h1-4H
• InChIKey: UWFXWNIDZUWCAY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 503172-42-7
• MDL Number: MFCD11111688
• PubChem SID: 162048372
• PubChem CID: 45588273

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.4911664
• LogD (pH = 7.4): 2.4923413
• Log P: 2.4923563
• Molar Refractivity: 48.9429 cm^3
• Polarizability: 17.737299 Å^3
• Polar Surface Area: 17.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 98 - 100 °C; 98-100°C

Safety Information

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

Product Information

• Purity: >95%; >97%