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

• ChemBase ID: 8655
• Molecular Formular: C11H7ClF3NS
• Molecular Mass: 277.6931896
• Monoisotopic Mass: 276.99398257
• SMILES: c1(nc(sc1)c1ccc(cc1)C(F)(F)F)CCl
• Canonical SMILES: ClCc1csc(n1)c1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C11H7ClF3NS/c12-5-9-6-17-10(16-9)7-1-3-8(4-2-7)11(13,14)15/h1-4,6H,5H2
• InChIKey: QOWNNZROJKFRSK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(chloromethyl)-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole
• IUPAC Traditional name: 4-(chloromethyl)-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole
• Synonyms: 4-[4-(Chloromethyl)-1,3-thiazol-2-yl]benzotrifluoride; 4-(Chloromethyl)-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole 95+%; 4-(chloromethyl)-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole; 4-(Chloromethyl)-2-[4-(trifluoromethyl)phenyl]-thiazole

Database IDs

• CAS Number: 135873-35-7
• MDL Number: MFCD00277208
• PubChem SID: 160971962
• PubChem CID: 2736625

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.2032647
• LogD (pH = 7.4): 4.20337
• Log P: 4.2033715
• Molar Refractivity: 71.6864 cm^3
• Polarizability: 23.22528 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 80-82°C
• Hydrophobicity(logP): 4.041

Safety Information

• Storage Warning: Corrosive/Keep Cold
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%