2-(3,4-difluorophenyl)-5-methyl-4-phenyl-1,3-thiazole

• ChemBase ID: 300191
• Molecular Formular: C16H11F2NS
• Molecular Mass: 287.3270464
• Monoisotopic Mass: 287.0580268
• SMILES: Fc1cc(ccc1F)c1sc(c(n1)c1ccccc1)C
• Canonical SMILES: Cc1sc(nc1c1ccccc1)c1ccc(c(c1)F)F
• InChI: InChI=1S/C16H11F2NS/c1-10-15(11-5-3-2-4-6-11)19-16(20-10)12-7-8-13(17)14(18)9-12/h2-9H,1H3
• InChIKey: QBIUFACZIBXRIX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3,4-difluorophenyl)-5-methyl-4-phenyl-1,3-thiazole
• IUPAC Traditional name: 2-(3,4-difluorophenyl)-5-methyl-4-phenyl-1,3-thiazole
• Synonyms: 2-(3,4-Difluorophenyl)-5-methyl-4-phenylthiazole

Database IDs

• MDL Number: MFCD22683005

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 5.620962
• LogD (pH = 7.4): 5.6211467
• Log P: 5.621149
• Molar Refractivity: 86.6213 cm^3
• Polarizability: 30.376783 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 2
• 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%