2-[2-chloro-4-methylsulfonyl-3-(2,2,2-trifluoroethoxymethyl)benzoyl]cyclohexane-1,3-dione
C17H16ClF3O6S
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Identification
- CAS Number
- 335104-84-2
- EC Number
- 608-879-8
- UN Number
- 3077
- Index Number
- 606-149-00-3
- PubChem CID
- 11556911
Physical-chemical properties
- Molecular Formula
- C17H16ClF3O6S
- Molar Mass
- 440.80 g/mol
- IUPAC Name
- 2-[2-chloro-4-methylsulfonyl-3-(2,2,2-trifluoroethoxymethyl)benzoyl]cyclohexane-1,3-dione
Chemical Identifiers
- InChI
- InChI=1S/C17H16ClF3O6S/c1-28(25,26)13-6-5-9(15(18)10(13)7-27-8-17(19,20)21)16(24)14-11(22)3-2-4-12(14)23/h5-6,14H,2-4,7-8H2,1H3
- InChI Key
- IUQAXCIUEPFPSF-UHFFFAOYSA-N
Overview
2-[2-chloro-4-methylsulfonyl-3-(2,2,2-trifluoroethoxymethyl)benzoyl]cyclohexane-1,3-dione (CAS 335104-84-2) is a complex organofluorine compound with herbicidal properties and significant environmental persistence. This highly specialized chemical substance belongs to the triketone herbicide family and features a distinctive molecular structure combining chlorinated aromatic rings with trifluoroethoxy groups and sulfonyl functionalities. With the molecular formula C17H16ClF3O6S and a molecular weight of 440.8 g/mol, this compound exhibits unique physicochemical properties that make it valuable for specific industrial applications requiring selective biological activity. The substance presents significant safety considerations, classified under multiple hazard categories including reproductive toxicity (Repr. 2), specific target organ toxicity following repeated exposure (STOT RE 2), and skin sensitization (Skin Sens. 1). The compound also demonstrates high aquatic toxicity with both acute and chronic environmental effects (Aquatic Acute 1; Aquatic Chronic 1), requiring careful handling protocols and environmental monitoring. The GHS pictograms GHS08, GHS07, and GHS09 indicate health hazards, sensitization risks, and environmental dangers respectively. Industrial applications primarily focus on agricultural formulations where its selective herbicidal activity provides effective weed control in specific crop systems. The compound's stability and persistence characteristics also make it suitable for specialized research applications in phytotoxicity studies. Unlike simpler compounds such as 1,4-dichlorobenzene, this complex molecule offers targeted biological activity with enhanced selectivity profiles. Transportation falls under ADR Class 9 (miscellaneous dangerous substances), reflecting its specialized handling requirements. OYSI maintains reliable supply chains for this technical-grade compound, supporting both research institutions and industrial manufacturers across European markets.
Safety & Classification
Repr. 2; STOT RE 2; Skin Sens. 1; Aquatic Acute 1; Aquatic Chronic 1
GHS Pictograms
HHazard Statements (H-Statements)
Describe the nature and severity of the hazard
Classification according to CLP Regulation (EC) No 1272/2008. The complete list of hazard and precautionary statements can be found in the Safety Data Sheet (SDS).
First Aid Measures
Skin Contact
Measures if substance contacts the skin
First Aid Actions
- +P302IF ON SKIN:
- +P352Wash with plenty of water.
- +P361Take off immediately all contaminated clothing.
- +P313Get medical advice/attention.
Related hazard statements:
General Measures
Emergency 112 | Poison Control: +49 30 19240 (DE), +33 1 45 42 59 59 (FR), +31 30 274 88 88 (NL)
First aid measures are based on CLP classification and associated P-statements. They do not replace the Safety Data Sheet (SDS). In case of emergency, always consult the full SDS and a physician.
Transport (ADR)
| UN Number | 3077 |
| ADR Class | 9 |
| Packing Group | III |
| Tunnel Code | - |
| Proper Shipping Name | Tembotrion (ISO) |
| Marine Pollutant | No |
Frequently Asked Questions
What is 2-[2-chloro-4-methylsulfonyl-3-(2,2,2-trifluoroethoxymethyl)benzoyl]cyclohexane-1,3-dione?
2-[2-chloro-4-methylsulfonyl-3-(2,2,2-trifluoroethoxymethyl)benzoyl]cyclohexane-1,3-dione is a complex organic chemical compound with CAS number 335104-84-2 and molecular formula C17H16ClF3O6S. This substance has a molecular weight of 440.8 g/mol and features a cyclohexane-1,3-dione core structure with various substituents including chloro, methylsulfonyl, and trifluoroethoxymethyl groups. It is classified as a hazardous substance requiring careful handling due to its reproductive toxicity and environmental impact properties.
What are the physicochemical properties of 2-[2-chloro-4-methylsulfonyl-3-(2,2,2-trifluoroethoxymethyl)benzoyl]cyclohexane-1,3-dione?
The compound exhibits specific physicochemical characteristics with a molecular weight of 440.8 g/mol and molecular formula C17H16ClF3O6S. The presence of trifluoroethoxymethyl and chloro substituents typically influences solubility properties, while the cyclohexane-1,3-dione backbone provides structural stability. The methylsulfonyl group contributes to the compound's polarity. Detailed physical properties such as melting point, boiling point, and specific solubility data should be obtained from technical datasheets for precise handling and application requirements.
What is 2-[2-chloro-4-methylsulfonyl-3-(2,2,2-trifluoroethoxymethyl)benzoyl]cyclohexane-1,3-dione used for?
This compound is primarily used in specialized chemical synthesis and research applications due to its complex molecular structure. The cyclohexane-1,3-dione framework with multiple functional groups makes it valuable as an intermediate in pharmaceutical research, agrochemical development, or advanced organic synthesis. Its specific applications depend on the unique reactivity profile provided by the combination of chloro, methylsulfonyl, and trifluoroethoxymethyl substituents. Professional users should consult technical literature for specific synthetic pathways and reaction conditions.
How to handle 2-[2-chloro-4-methylsulfonyl-3-(2,2,2-trifluoroethoxymethyl)benzoyl]cyclohexane-1,3-dione safely?
Safe handling requires appropriate personal protective equipment including chemical-resistant gloves, safety goggles, and protective clothing due to its Skin Sens. 1 classification. Work should be conducted in well-ventilated areas or under fume extraction systems to prevent inhalation exposure. Avoid direct skin contact and ensure immediate washing if contact occurs. Given its reproductive toxicity (Repr. 2) and specific target organ toxicity (STOT RE 2) classifications, pregnant workers should avoid exposure. Always follow GHS08 and GHS07 pictogram warnings during handling procedures.
How to store 2-[2-chloro-4-methylsulfonyl-3-(2,2,2-trifluoroethoxymethyl)benzoyl]cyclohexane-1,3-dione correctly?
Correct storage involves keeping the compound in a cool, dry, well-ventilated area away from incompatible materials and ignition sources. Containers should be tightly sealed and properly labeled with hazard information including GHS pictograms. Due to its environmental hazard classification (Aquatic Acute 1, Aquatic Chronic 1), prevent environmental release during storage. Store away from oxidizing agents and strong bases. Regular inspection of storage containers is recommended to detect any signs of degradation or leakage that could pose safety or environmental risks.
What to do in case of contact with 2-[2-chloro-4-methylsulfonyl-3-(2,2,2-trifluoroethoxymethyl)benzoyl]cyclohexane-1,3-dione?
Immediate first aid measures include removing contaminated clothing and flushing affected skin with plenty of water for at least 15 minutes. For eye contact, rinse thoroughly with water and seek immediate medical attention. If inhaled, move the person to fresh air and monitor breathing. Do not induce vomiting if ingested; rinse mouth and seek medical attention immediately. Given the compound's reproductive toxicity and sensitization potential, all exposure incidents require medical evaluation. Keep safety data sheets readily available for emergency responders and medical personnel.
How to dispose of 2-[2-chloro-4-methylsulfonyl-3-(2,2,2-trifluoroethoxymethyl)benzoyl]cyclohexane-1,3-dione appropriately?
Appropriate disposal must follow local and national hazardous waste regulations due to the compound's environmental hazard classification (Aquatic Acute 1, Aquatic Chronic 1). The substance requires disposal through licensed hazardous waste contractors and cannot be released to sewers, waterways, or regular waste streams. Incineration at appropriate high-temperature facilities may be suitable, considering the presence of chlorinated and fluorinated components. Container disposal must also follow hazardous waste protocols. Consult local environmental authorities for specific disposal requirements and approved waste management facilities.
How to transport 2-[2-chloro-4-methylsulfonyl-3-(2,2,2-trifluoroethoxymethyl)benzoyl]cyclohexane-1,3-dione?
Transportation follows ADR classification as Class 9 (Miscellaneous dangerous goods), Packing Group III requirements. Packages must bear appropriate hazard labels and documentation including transport documents with proper shipping names and hazard information. Vehicles must comply with ADR regulations for Class 9 substances, including appropriate placarding and emergency equipment. Drivers require ADR certification for dangerous goods transport. Packaging must meet UN specification requirements for Packing Group III materials. Emergency response information should accompany shipments for incident management.
Is 2-[2-chloro-4-methylsulfonyl-3-(2,2,2-trifluoroethoxymethyl)benzoyl]cyclohexane-1,3-dione subject to specific regulations?
The compound is subject to multiple regulatory frameworks including REACH registration requirements for European commerce and CLP regulation for classification and labeling. It is not currently listed as a Substance of Very High Concern (SVHC) but requires compliance with reproductive toxicant and environmental hazard regulations. Users must follow occupational exposure limits and workplace safety regulations. Import/export may require additional permits depending on jurisdiction. Companies must maintain safety data sheets, conduct risk assessments, and implement appropriate risk management measures according to REACH and national chemical safety legislation.
Where to buy 2-[2-chloro-4-methylsulfonyl-3-(2,2,2-trifluoroethoxymethyl)benzoyl]cyclohexane-1,3-dione in Europe?
OYSI serves as a reliable European distributor for this specialized chemical compound, providing access to high-quality materials with proper documentation and regulatory compliance. As an established chemical distributor, OYSI ensures appropriate packaging, labeling, and transport according to ADR and CLP requirements. The company provides technical support and safety documentation including current safety data sheets. Professional customers can contact OYSI directly for availability, specifications, and ordering information. All supplies meet European regulatory standards and include proper hazard communication materials for safe handling and use.
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2-[2-chloro-4-methylsulfonyl-3-(2,2,2-trifluoroethoxymethyl)benzoyl]cyclohexane-1,3-dione is a dangerous good. We support you with labeling, packaging, and transport documentation.
Data Sources
Classification per CLP Regulation (EC) No 1272/2008. Data from ECHA and PubChem.