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

• ChemBase ID: 300037
• Molecular Formular: C16H9BrF3NS
• Molecular Mass: 384.2135696
• Monoisotopic Mass: 382.95911695
• SMILES: c1cc(ccc1c1nc(cs1)c1ccc(cc1)Br)C(F)(F)F
• Canonical SMILES: Brc1ccc(cc1)c1csc(n1)c1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C16H9BrF3NS/c17-13-7-3-10(4-8-13)14-9-22-15(21-14)11-1-5-12(6-2-11)16(18,19)20/h1-9H
• InChIKey: HOEMWNULJPQTLA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 211032-07-4
• MDL Number: MFCD17215377

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 6.336434
• LogD (pH = 7.4): 6.336485
• Log P: 6.336486
• Molar Refractivity: 94.7287 cm^3
• Polarizability: 33.11026 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37-60
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501

Product Information

• Purity: 97%