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

• ChemBase ID: 300105
• Molecular Formular: C16H10F3NS
• Molecular Mass: 305.3175096
• Monoisotopic Mass: 305.04860499
• SMILES: c1(ccccc1)c1nc(sc1)c1ccc(cc1)C(F)(F)F
• Canonical SMILES: FC(c1ccc(cc1)c1scc(n1)c1ccccc1)(F)F
• InChI: InChI=1S/C16H10F3NS/c17-16(18,19)13-8-6-12(7-9-13)15-20-14(10-21-15)11-4-2-1-3-5-11/h1-10H
• InChIKey: HKBDSHASXLWOHI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD22682979

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 5.5676813
• LogD (pH = 7.4): 5.5677323
• Log P: 5.567733
• Molar Refractivity: 87.1059 cm^3
• Polarizability: 30.234684 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%