2-chloro-4-(trifluoromethyl)-1,3-thiazole

• ChemBase ID: 238147
• Molecular Formular: C4HClF3NS
• Molecular Mass: 187.5706496
• Monoisotopic Mass: 186.94703238
• SMILES: c1(nc(sc1)Cl)C(F)(F)F
• Canonical SMILES: FC(c1csc(n1)Cl)(F)F
• InChI: InChI=1S/C4HClF3NS/c5-3-9-2(1-10-3)4(6,7)8/h1H
• InChIKey: NAGITCQJDYYKJJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-4-(trifluoromethyl)-1,3-thiazole
• IUPAC Traditional name: 2-chloro-4-(trifluoromethyl)-1,3-thiazole
• Synonyms: 2-chloro-4-(trifluoromethyl)-1,3-thiazole

Database IDs

• MDL Number: MFCD16617666
• PubChem SID: 164294057
• PubChem CID: 17803785

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.8097517
• LogD (pH = 7.4): 2.8097517
• Log P: 2.8097517
• Molar Refractivity: 31.894 cm^3
• Polarizability: 11.824261 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.215

Product Information

• Purity: 95%