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

• ChemBase ID: 42820
• Molecular Formular: C9H6ClF3N2
• Molecular Mass: 234.6055496
• Monoisotopic Mass: 234.01716054
• SMILES: n12c(nc(c2)CCl)ccc(c1)C(F)(F)F
• Canonical SMILES: ClCc1nc2n(c1)cc(cc2)C(F)(F)F
• InChI: InChI=1S/C9H6ClF3N2/c10-3-7-5-15-4-6(9(11,12)13)1-2-8(15)14-7/h1-2,4-5H,3H2
• InChIKey: WBZFGJBEZDPBRU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(chloromethyl)-6-(trifluoromethyl)imidazo[1,2-a]pyridine
• IUPAC Traditional name: 2-(chloromethyl)-6-(trifluoromethyl)imidazo[1,2-a]pyridine
• Synonyms: 2-(Chloromethyl)-6-(trifluoromethyl)-imidazo[1,2-a]pyridine; 2-(Chloromethyl)-6-(trifluoromethyl)imidazo[1,2-a]pyridine

Database IDs

• CAS Number: 118000-42-3
• MDL Number: MFCD09995167
• PubChem SID: 162047583
• PubChem CID: 14042779

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.8074614
• LogD (pH = 7.4): 2.2937288
• Log P: 2.3061118
• Molar Refractivity: 51.2548 cm^3
• Polarizability: 18.262644 Å^3
• Polar Surface Area: 17.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 74 - 75 °C; 74-75°C

Safety Information

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

Product Information

• Purity: >95%