8-chloro-6-(trifluoromethyl)imidazo[1,2-a]pyridine-7-carbonitrile

• ChemBase ID: 50979
• Molecular Formular: C9H3ClF3N3
• Molecular Mass: 245.5884296
• Monoisotopic Mass: 244.99675945
• SMILES: c1(c(c(c2n(c1)ccn2)Cl)C#N)C(F)(F)F
• Canonical SMILES: N#Cc1c(Cl)c2nccn2cc1C(F)(F)F
• InChI: InChI=1S/C9H3ClF3N3/c10-7-5(3-14)6(9(11,12)13)4-16-2-1-15-8(7)16/h1-2,4H
• InChIKey: LZNKCWCPVGMYFS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-chloro-6-(trifluoromethyl)imidazo[1,2-a]pyridine-7-carbonitrile
• IUPAC Traditional name: 8-chloro-6-(trifluoromethyl)imidazo[1,2-a]pyridine-7-carbonitrile
• Synonyms: 8-Chloro-6-(trifluoromethyl)imidazo[1,2-a]-pyridine-7-carbonitrile; 8-Chloro-7-cyano-6-(trifluoromethyl)imidazo[1,2-a]pyridine; 8-Chloro-6-(trifluoromethyl)imidazo[1,2-a]pyridine-7-carbonitrile

Database IDs

• MDL Number: MFCD14584805
• PubChem SID: 162055742
• PubChem CID: 50853165

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.8567038
• LogD (pH = 7.4): 2.0932155
• Log P: 2.0975387
• Molar Refractivity: 52.4365 cm^3
• Polarizability: 18.445621 Å^3
• Polar Surface Area: 41.09 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 119 - 120 °C; 119-120°C

Safety Information

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

Product Information

• Purity: >95%