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

• ChemBase ID: 242284
• Molecular Formular: C5H3ClF3NS
• Molecular Mass: 201.5972296
• Monoisotopic Mass: 200.96268244
• SMILES: c1(nc(sc1)CCl)C(F)(F)F
• Canonical SMILES: ClCc1scc(n1)C(F)(F)F
• InChI: InChI=1S/C5H3ClF3NS/c6-1-4-10-3(2-11-4)5(7,8)9/h2H,1H2
• InChIKey: FTRDOORESQIZAM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09909601
• PubChem SID: 164298194
• PubChem CID: 62921994

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.5561457
• LogD (pH = 7.4): 2.556146
• Log P: 2.556146
• Molar Refractivity: 36.062 cm^3
• Polarizability: 13.42546 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.047

Product Information

• Purity: 95%; 98%