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

• ChemBase ID: 42490
• Molecular Formular: C8H4ClF3N2
• Molecular Mass: 220.5789696
• Monoisotopic Mass: 220.00151048
• SMILES: c1c(cn2c(c1Cl)ncc2)C(F)(F)F
• Canonical SMILES: Clc1cc(cn2c1ncc2)C(F)(F)F
• InChI: InChI=1S/C8H4ClF3N2/c9-6-3-5(8(10,11)12)4-14-2-1-13-7(6)14/h1-4H
• InChIKey: BWSHPRLSCABXRL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-chloro-6-(trifluoromethyl)imidazo[1,2-a]pyridine
• IUPAC Traditional name: 8-chloro-6-(trifluoromethyl)imidazo[1,2-a]pyridine
• Synonyms: 8-Chloro-6-(trifluoromethyl)imidazo[1,2-a]pyridine

Database IDs

• CAS Number: 178488-36-3
• MDL Number: MFCD06496224
• PubChem SID: 162047253
• PubChem CID: 5260659

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.9145056
• LogD (pH = 7.4): 2.2346582
• Log P: 2.2414427
• Molar Refractivity: 46.7149 cm^3
• Polarizability: 16.55422 Å^3
• Polar Surface Area: 17.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 107 - 109 °C; 107-109°C; 110-112°C

Safety Information

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

Product Information

• Purity: >95%