2-(2-Chloro-4-Methylsulfonylbenzoyl)Cyclohexane-1,3-Dione
[CAS# 114680-61-4]

Identification

• Name: 2-(2-Chloro-4-Methylsulfonylbenzoyl)Cyclohexane-1,3-Dione
• Synonyms: 2-(2-Chloro-4-Methylsulfonyl-Benzoyl)Cyclohexane-1,3-Dione; 2-[(2-Chloro-4-Methylsulfonylphenyl)-Oxomethyl]Cyclohexane-1,3-Dione; 2-(2-Chloro-4-Mesyl-Benzoyl)Cyclohexane-1,3-Quinone
• Molecular Formula: C₁₄H₁₃ClO₅S
• Molecular Weight: 328.77
• CAS Registry Number: 114680-61-4
• SMILES: C2=C(C(C1C(CCCC1=O)=O)=O)C(=CC(=C2)[S](C)(=O)=O)Cl
• InChI: 1S/C14H13ClO5S/c1-21(19,20)8-5-6-9(10(15)7-8)14(18)13-11(16)3-2-4-12(13)17/h5-7,13H,2-4H2,1H3
• InChIKey: PQTBTIFWAXVEPB-UHFFFAOYSA-N

Properties

• Density: 1.4±0.1g/cm³ (Cal.)
• Boiling point: 574.5±50.0°C at 760 mmHg (Cal.)
• Flash point: 301.2±30.1°C (Cal.)

References

• (1): Christos Mastichiadis, Ion Christofidis, Michael A. Koupparis, Caroline Willetts and Sotiris E. Kakabakos. Solid-phase fluoroimmunoassay for the determination of mesotrione —a novel triketone herbicide— in water with direct measurement of the fluorescence onto the solid support, Analyst, 2003, 128, 404.