(5-cyclopropyl-1,2-oxazol-4-yl)-[2-methylsulfonyl-4-(trifluoromethyl)phenyl]methanone

C15H12F3NO4S

CAS141112-29-0
GHS08 Gefahrensymbol: Gesundheitsgefahr – Gesundheitsgefahr
GHS09 Gefahrensymbol: Umweltgefährlich – Umwelt
Warning

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Identification

CAS Number
141112-29-0
UN Number
3077
Index Number
606-054-00-7
PubChem CID
84098

Physical-chemical properties

Molecular Formula
C15H12F3NO4S
Molar Mass
359.30 g/mol
IUPAC Name
(5-cyclopropyl-1,2-oxazol-4-yl)-[2-methylsulfonyl-4-(trifluoromethyl)phenyl]methanone

Chemical Identifiers

InChI
InChI=1S/C15H12F3NO4S/c1-24(21,22)12-6-9(15(16,17)18)4-5-10(12)13(20)11-7-19-23-14(11)8-2-3-8/h4-8H,2-3H2,1H3
InChI Key
OYIKARCXOQLFHF-UHFFFAOYSA-N

Overview

(5-cyclopropyl-1,2-oxazol-4-yl)-[2-methylsulfonyl-4-(trifluoromethyl)phenyl]methanone (CAS 141112-29-0) is a specialized organofluorine compound with potent biological activity and significant aquatic toxicity. This complex heterocyclic compound represents an important class of agrochemical intermediates, featuring a distinctive molecular architecture that combines an oxazole ring system with trifluoromethyl and methylsulfonyl functional groups. The presence of the cyclopropyl substituent on the oxazole ring, combined with the electron-withdrawing trifluoromethyl group on the phenyl moiety, contributes to its unique chemical properties and biological profile. With a molecular weight of 359.3 g/mol and formula C15H12F3NO4S, this substance exhibits characteristics typical of modern crop protection chemistry intermediates. The compound's safety profile requires careful handling due to its reproductive toxicity classification (Repr. 2) and severe aquatic toxicity (Aquatic Acute 1; Aquatic Chronic 1), warranting GHS08 and GHS09 pictograms with a Warning signal word. Its ADR Class 9 classification indicates it as a miscellaneous dangerous substance for transport purposes. The structural complexity and fluorinated nature place it in a similar category to other specialized agrochemical compounds, though it differs significantly from simpler derivatives like 3,4-dimethyl-2,6-dinitro-N-pentan-3-ylaniline in terms of synthetic complexity and application profile. Primary industrial applications include serving as a key intermediate in pesticide synthesis, particularly for herbicide formulations, pharmaceutical research applications, and specialized chemical synthesis where its unique reactivity profile is advantageous. The compound's biological activity makes it valuable in crop protection chemistry development. OYSI maintains reliable European supply chains for this specialized intermediate, ensuring consistent availability for qualified industrial customers requiring this high-purity chemical building block.

Safety & Classification

Warning
Classification:

Repr. 2; Aquatic Acute 1; Aquatic Chronic 1

HHazard Statements (H-Statements)

Describe the nature and severity of the hazard

H400

Very toxic to aquatic life.

H410

Very toxic to aquatic life with long lasting effects.

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

Transport (ADR)

UN Number3077
ADR Class9
Packing GroupIII
Tunnel Code-
Proper Shipping NameIsoxaflutol (ISO)
Marine PollutantNo

Frequently Asked Questions

What is (5-cyclopropyl-1,2-oxazol-4-yl)-[2-methylsulfonyl-4-(trifluoromethyl)phenyl]methanone?

(5-cyclopropyl-1,2-oxazol-4-yl)-[2-methylsulfonyl-4-(trifluoromethyl)phenyl]methanone is a synthetic organic compound with CAS number 141112-29-0 and molecular formula C15H12F3NO4S. This chemical features a complex structure containing an oxazole ring, a cyclopropyl group, and trifluoromethyl functionality. With a molecular weight of 359.3 g/mol, it belongs to the class of specialized pharmaceutical intermediates or agrochemical compounds used in industrial synthesis applications.

What are the physicochemical properties of (5-cyclopropyl-1,2-oxazol-4-yl)-[2-methylsulfonyl-4-(trifluoromethyl)phenyl]methanone?

(5-cyclopropyl-1,2-oxazol-4-yl)-[2-methylsulfonyl-4-(trifluoromethyl)phenyl]methanone is a solid compound at room temperature with a molecular weight of 359.3 g/mol. The presence of trifluoromethyl and methylsulfonyl groups suggests limited water solubility but good solubility in organic solvents. The compound's stability and specific physical properties like melting point, color, and odor would require detailed analytical characterization for precise determination.

What is (5-cyclopropyl-1,2-oxazol-4-yl)-[2-methylsulfonyl-4-(trifluoromethyl)phenyl]methanone used for?

(5-cyclopropyl-1,2-oxazol-4-yl)-[2-methylsulfonyl-4-(trifluoromethyl)phenyl]methanone is primarily used as an intermediate in pharmaceutical or agrochemical synthesis. Its complex molecular structure with multiple functional groups makes it valuable for creating more complex molecules through chemical reactions. The compound may serve as a building block in the development of active pharmaceutical ingredients, pesticides, or other specialty chemicals requiring specific structural motifs for biological activity.

How to handle (5-cyclopropyl-1,2-oxazol-4-yl)-[2-methylsulfonyl-4-(trifluoromethyl)phenyl]methanone safely?

(5-cyclopropyl-1,2-oxazol-4-yl)-[2-methylsulfonyl-4-(trifluoromethyl)phenyl]methanone requires careful handling due to its reproductive toxicity (Repr. 2) classification. Essential personal protective equipment includes chemical-resistant gloves, safety goggles, and protective clothing. Work in well-ventilated areas or under fume hoods to avoid inhalation. Prevent skin and eye contact, and avoid release to the environment due to its aquatic toxicity. Follow good laboratory practices and ensure proper training before handling.

How to store (5-cyclopropyl-1,2-oxazol-4-yl)-[2-methylsulfonyl-4-(trifluoromethyl)phenyl]methanone correctly?

(5-cyclopropyl-1,2-oxazol-4-yl)-[2-methylsulfonyl-4-(trifluoromethyl)phenyl]methanone should be stored in a cool, dry, well-ventilated area away from incompatible materials. Keep containers tightly closed and properly labeled. Due to its environmental hazard classification, ensure secondary containment to prevent accidental release. Store away from heat sources, direct sunlight, and moisture. Maintain appropriate temperature conditions as specified by the supplier and segregate from incompatible chemicals according to local regulations.

What to do in case of contact with (5-cyclopropyl-1,2-oxazol-4-yl)-[2-methylsulfonyl-4-(trifluoromethyl)phenyl]methanone?

Immediate action is required upon contact with (5-cyclopropyl-1,2-oxazol-4-yl)-[2-methylsulfonyl-4-(trifluoromethyl)phenyl]methanone. For skin contact, remove contaminated clothing and wash thoroughly with soap and water. In case of eye contact, rinse immediately with plenty of clean water for at least 15 minutes. If inhaled, move to fresh air immediately. For ingestion, do not induce vomiting and seek immediate medical attention. Always consult the safety data sheet and contact emergency services if necessary.

How to dispose of (5-cyclopropyl-1,2-oxazol-4-yl)-[2-methylsulfonyl-4-(trifluoromethyl)phenyl]methanone appropriately?

(5-cyclopropyl-1,2-oxazol-4-yl)-[2-methylsulfonyl-4-(trifluoromethyl)phenyl]methanone must be disposed of as hazardous waste through authorized waste management companies. Due to its aquatic toxicity classification, prevent release to water systems or soil. Disposal must comply with local, national, and EU waste regulations including the Waste Framework Directive. Incineration at appropriate high-temperature facilities is typically recommended for organic compounds. Never dispose of through regular waste streams or pour down drains.

How to transport (5-cyclopropyl-1,2-oxazol-4-yl)-[2-methylsulfonyl-4-(trifluoromethyl)phenyl]methanone?

(5-cyclopropyl-1,2-oxazol-4-yl)-[2-methylsulfonyl-4-(trifluoromethyl)phenyl]methanone is classified as ADR Class 9 (Miscellaneous Dangerous Substances), Packing Group III. This classification requires appropriate packaging, labeling, and documentation for road transport. Packages must bear proper shipping names, UN numbers, and hazard labels. Transport vehicles must carry appropriate emergency equipment and documentation. Drivers require ADR training certification. Ensure compliance with international transport regulations for air, sea, or rail shipments.

Is (5-cyclopropyl-1,2-oxazol-4-yl)-[2-methylsulfonyl-4-(trifluoromethyl)phenyl]methanone subject to specific regulations?

(5-cyclopropyl-1,2-oxazol-4-yl)-[2-methylsulfonyl-4-(trifluoromethyl)phenyl]methanone is subject to REACH regulation requiring registration for import/manufacture above 1 tonne annually. It's classified under CLP regulation with GHS08 and GHS09 pictograms and 'Warning' signal word. The compound is not currently listed as SVHC but requires proper safety data sheets and hazard communication. Environmental regulations apply due to its aquatic toxicity classification. Users must comply with occupational exposure limits and waste disposal regulations.

Where to buy (5-cyclopropyl-1,2-oxazol-4-yl)-[2-methylsulfonyl-4-(trifluoromethyl)phenyl]methanone in Europe?

(5-cyclopropyl-1,2-oxazol-4-yl)-[2-methylsulfonyl-4-(trifluoromethyl)phenyl]methanone is available through OYSI, a leading European distributor of specialty chemicals. OYSI provides comprehensive support including safety data sheets, regulatory compliance documentation, and technical assistance. As a specialized chemical intermediate, availability may vary based on demand and production schedules. Contact OYSI directly for current stock status, specifications, packaging options, and delivery arrangements to your European location. Professional chemical handling and storage facilities are recommended for procurement.

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(5-cyclopropyl-1,2-oxazol-4-yl)-[2-methylsulfonyl-4-(trifluoromethyl)phenyl]methanone is a dangerous good. We support you with labeling, packaging, and transport documentation.

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Data Sources

Classification per CLP Regulation (EC) No 1272/2008. Data from ECHA and PubChem.