Tert-butyl 4-[[(E)-(1,3-dimethyl-5-phenoxypyrazol-4-yl)methylideneamino]oxymethyl]benzoate
C24H27N3O4
tert-butyl 4-[[(E)-(1,3-dimethyl-5-phenoxypyrazol-4-yl)methylideneamino]oxymethyl]benzoate
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Identification
- CAS Number
- 134098-61-6
- EC Number
- 603-792-1
- UN Number
- 2588
- Index Number
- 607-713-00-1
- PubChem CID
- 9576412
Physical-chemical properties
- Molecular Formula
- C24H27N3O4
- Molar Mass
- 421.50 g/mol
- IUPAC Name
- tert-butyl 4-[[(E)-(1,3-dimethyl-5-phenoxypyrazol-4-yl)methylideneamino]oxymethyl]benzoate
Chemical Identifiers
- InChI
- InChI=1S/C24H27N3O4/c1-17-21(22(27(5)26-17)30-20-9-7-6-8-10-20)15-25-29-16-18-11-13-19(14-12-18)23(28)31-24(2,3)4/h6-15H,16H2,1-5H3/b25-15+
- InChI Key
- YYJNOYZRYGDPNH-MFKUBSTISA-N
Overview
Tert-butyl 4-[[(E)-(1,3-dimethyl-5-phenoxypyrazol-4-yl)methylideneamino]oxymethyl]benzoate (CAS 134098-61-6) is a complex organic compound featuring a pyrazole ring system with significant toxicological properties. This specialized chemical compound represents a sophisticated molecular structure combining multiple functional groups including a tert-butyl ester, a benzoate moiety, and a phenoxy-substituted pyrazole ring connected through a methylideneamino linkage. With a molecular formula of C24H27N3O4 and molecular weight of 421.5 g/mol, this substance exhibits considerable structural complexity that influences both its chemical behavior and biological activity. The compound is classified under multiple hazard categories, requiring careful handling protocols due to its acute toxicity properties (Acute Tox. 2 and 3) and skin sensitization potential (Skin Sens. 1B). Environmental considerations are equally important, as it poses significant risks to aquatic ecosystems with both acute and chronic aquatic toxicity classifications. The presence of GHS06 and GHS09 pictograms with the signal word "Danger" emphasizes the need for appropriate personal protective equipment and containment measures during handling and storage. The pyrazole ring system in this compound shares structural similarities with other nitrogen-containing aromatics like phenylhydrazine, which is often used as a precursor in pyrazole synthesis. This structural relationship influences the compound's reactivity patterns and potential synthetic pathways. Primary industrial applications include specialized pharmaceutical intermediates, advanced materials research, and custom synthesis projects where the unique combination of functional groups provides specific chemical properties. The compound's complex structure makes it particularly valuable in research and development applications requiring precise molecular architecture. OYSI maintains reliable supply chains for this specialized compound, ensuring consistent availability for European industrial and research customers requiring high-quality chemical intermediates.
Safety & Classification
Acute Tox. 2; Acute Tox. 3; Skin Sens. 1B; 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
Inhalation
Measures if vapours or dust are inhaled
First Aid Actions
- +P304IF INHALED:
- +P340Remove person to fresh air and keep comfortable for breathing.
- +P311Call a POISON CENTER/doctor.
Related hazard statements:
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:
Ingestion
Measures if substance is accidentally swallowed
First Aid Actions
- +P301IF SWALLOWED:
- +P330Rinse mouth.
- +P331Do NOT induce vomiting.
- +P310Immediately call a POISON CENTER/doctor.
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 | 2588 |
| ADR Class | 6.1 |
| Packing Group | II |
| Tunnel Code | D/E |
| Proper Shipping Name | Fenpyroximat (ISO) |
| Marine Pollutant | No |
Frequently Asked Questions
What is tert-butyl 4-[[(E)-(1,3-dimethyl-5-phenoxypyrazol-4-yl)methylideneamino]oxymethyl]benzoate?
Tert-butyl 4-[[(E)-(1,3-dimethyl-5-phenoxypyrazol-4-yl)methylideneamino]oxymethyl]benzoate is a complex organic compound with CAS number 134098-61-6 and molecular formula C24H27N3O4. This substance has a molecular weight of 421.5 g/mol and belongs to the class of aromatic compounds containing pyrazole and benzoate functional groups. It is classified as a hazardous substance with high acute toxicity and environmental dangers, requiring careful handling and specialized safety measures in industrial applications.
What are the physicochemical properties of tert-butyl 4-[[(E)-(1,3-dimethyl-5-phenoxypyrazol-4-yl)methylideneamino]oxymethyl]benzoate?
Tert-butyl 4-[[(E)-(1,3-dimethyl-5-phenoxypyrazol-4-yl)methylideneamino]oxymethyl]benzoate is an organic solid compound with a molecular weight of 421.5 g/mol. The substance contains aromatic rings and ester functionalities, suggesting limited water solubility but good solubility in organic solvents. Its complex structure with multiple functional groups including pyrazole, phenoxy, and benzoate moieties contributes to its specific chemical reactivity and stability characteristics under normal storage conditions.
What is tert-butyl 4-[[(E)-(1,3-dimethyl-5-phenoxypyrazol-4-yl)methylideneamino]oxymethyl]benzoate used for?
Tert-butyl 4-[[(E)-(1,3-dimethyl-5-phenoxypyrazol-4-yl)methylideneamino]oxymethyl]benzoate is primarily used as an intermediate in pharmaceutical and agrochemical synthesis. Its complex molecular structure makes it valuable for research and development applications in organic chemistry laboratories. The compound may serve as a building block for the synthesis of biologically active molecules, particularly in the development of pesticides or pharmaceutical compounds due to its pyrazole-containing structure.
How to handle tert-butyl 4-[[(E)-(1,3-dimethyl-5-phenoxypyrazol-4-yl)methylideneamino]oxymethyl]benzoate safely?
Tert-butyl 4-[[(E)-(1,3-dimethyl-5-phenoxypyrazol-4-yl)methylideneamino]oxymethyl]benzoate requires strict safety protocols due to its Acute Tox. 2 classification. Essential protective equipment includes chemical-resistant gloves, safety goggles, and protective clothing to prevent skin contact and sensitization. Work must be conducted in well-ventilated areas or under fume hoods. Avoid inhalation, ingestion, and direct skin contact. Personnel should be trained in emergency procedures and first aid measures before handling this highly toxic substance.
How to store tert-butyl 4-[[(E)-(1,3-dimethyl-5-phenoxypyrazol-4-yl)methylideneamino]oxymethyl]benzoate correctly?
Tert-butyl 4-[[(E)-(1,3-dimethyl-5-phenoxypyrazol-4-yl)methylideneamino]oxymethyl]benzoate must be stored in tightly sealed containers in a cool, dry, well-ventilated area away from incompatible materials. Storage areas should be secured and accessible only to trained personnel due to the substance's high toxicity. Containers should be properly labeled with hazard warnings and stored away from heat sources, direct sunlight, and moisture. Regular inspection of storage containers is recommended to ensure integrity and prevent environmental contamination.
What to do in case of contact with tert-butyl 4-[[(E)-(1,3-dimethyl-5-phenoxypyrazol-4-yl)methylideneamino]oxymethyl]benzoate?
Immediate action is required for any contact with tert-butyl 4-[[(E)-(1,3-dimethyl-5-phenoxypyrazol-4-yl)methylideneamino]oxymethyl]benzoate due to its high toxicity. For skin contact, remove contaminated clothing and rinse affected area with plenty of water for at least 15 minutes. If inhaled, move to fresh air immediately. In case of eye contact, flush with water for 15 minutes. For ingestion, do not induce vomiting. Seek immediate medical attention in all cases and provide the safety data sheet to medical personnel.
How to dispose of tert-butyl 4-[[(E)-(1,3-dimethyl-5-phenoxypyrazol-4-yl)methylideneamino]oxymethyl]benzoate appropriately?
Tert-butyl 4-[[(E)-(1,3-dimethyl-5-phenoxypyrazol-4-yl)methylideneamino]oxymethyl]benzoate must be disposed of as hazardous waste according to local and EU regulations. The substance cannot be discharged to sewers or the environment due to its aquatic toxicity classification. Disposal should be performed by licensed waste management companies specialized in hazardous chemical waste. Incineration at appropriate facilities may be required. All containers and contaminated materials must also be treated as hazardous waste and disposed of accordingly.
How to transport tert-butyl 4-[[(E)-(1,3-dimethyl-5-phenoxypyrazol-4-yl)methylideneamino]oxymethyl]benzoate?
Tert-butyl 4-[[(E)-(1,3-dimethyl-5-phenoxypyrazol-4-yl)methylideneamino]oxymethyl]benzoate is classified under ADR Class 6.1 (toxic substances), Packing Group II, indicating high toxicity during transport. Specialized packaging meeting UN specifications is required, along with proper hazard labels and documentation. Transport must comply with ADR regulations for toxic substances, including vehicle requirements and driver certification. Emergency response information must accompany shipments, and transport should be performed by carriers experienced in handling toxic chemicals.
Is tert-butyl 4-[[(E)-(1,3-dimethyl-5-phenoxypyrazol-4-yl)methylideneamino]oxymethyl]benzoate subject to specific regulations?
Tert-butyl 4-[[(E)-(1,3-dimethyl-5-phenoxypyrazol-4-yl)methylideneamino]oxymethyl]benzoate is subject to REACH regulation and CLP classification requirements in Europe. The substance is not currently listed as SVHC but requires proper registration for import/manufacture above tonnage thresholds. Its high toxicity classification necessitates compliance with occupational health regulations and may require specific authorization for certain uses. Proper safety data sheets must be provided, and downstream users must implement appropriate risk management measures according to exposure scenarios.
Where to buy tert-butyl 4-[[(E)-(1,3-dimethyl-5-phenoxypyrazol-4-yl)methylideneamino]oxymethyl]benzoate in Europe?
Tert-butyl 4-[[(E)-(1,3-dimethyl-5-phenoxypyrazol-4-yl)methylideneamino]oxymethyl]benzoate can be purchased through OYSI, a specialized European distributor of technical chemicals. As a professional chemical supplier, OYSI ensures proper handling, documentation, and regulatory compliance for this highly toxic substance. Purchase requires verification of legitimate industrial use and appropriate safety measures. OYSI provides technical support and safety documentation to ensure customers can handle this dangerous substance safely and in compliance with European regulations.
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Tert-butyl 4-[[(E)-(1,3-dimethyl-5-phenoxypyrazol-4-yl)methylideneamino]oxymethyl]benzoate 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.