4-(chloromethyl)-2-[3-(trifluoromethyl)phenyl]-1,3-thiazole

• ChemBase ID: 26978
• Molecular Formular: C11H7ClF3NS
• Molecular Mass: 277.6931896
• Monoisotopic Mass: 276.99398257
• SMILES: n1c(scc1CCl)c1cc(C(F)(F)F)ccc1
• Canonical SMILES: ClCc1csc(n1)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C11H7ClF3NS/c12-5-9-6-17-10(16-9)7-2-1-3-8(4-7)11(13,14)15/h1-4,6H,5H2
• InChIKey: ZDYDRUGLBWIKRO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 886629-31-8
• MDL Number: MFCD07612585
• PubChem SID: 160990285
• PubChem CID: 15045385

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.2032695
• LogD (pH = 7.4): 4.20337
• Log P: 4.2033715
• Molar Refractivity: 71.6864 cm^3
• Polarizability: 23.226274 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false