1-[[(2S,3R)-3-(2-chlorophenyl)-2-(4-fluorophenyl)oxiran-2-yl]methyl]-1,2,4-triazole
C17H13ClFN3O
Consulting for 1-[[(2S,3R)-3-(2-chlorophenyl)-2-(4-fluorophenyl)oxiran-2-yl]methyl]-1,2,4-triazole
Our experts support you with application, dosage, and compliance.
Identification
- CAS Number
- 133855-98-8
- EC Number
- 406-850-2
- UN Number
- 3077
- Index Number
- 613-175-00-9
- PubChem CID
- 107901
Physical-chemical properties
- Molecular Formula
- C17H13ClFN3O
- Molar Mass
- 329.80 g/mol
- IUPAC Name
- 1-[[(2S,3R)-3-(2-chlorophenyl)-2-(4-fluorophenyl)oxiran-2-yl]methyl]-1,2,4-triazole
Chemical Identifiers
- InChI
- InChI=1S/C17H13ClFN3O/c18-15-4-2-1-3-14(15)16-17(23-16,9-22-11-20-10-21-22)12-5-7-13(19)8-6-12/h1-8,10-11,16H,9H2/t16-,17-/m1/s1
- InChI Key
- ZMYFCFLJBGAQRS-IAGOWNOFSA-N
Overview
1-[[(2S,3R)-3-(2-chlorophenyl)-2-(4-fluorophenyl)oxiran-2-yl]methyl]-1,2,4-triazole (CAS 133855-98-8) is an organofluorine compound featuring an epoxide ring structure with triazole functionality and halogenated aromatic substituents. This complex organic molecule represents a sophisticated chemical intermediate characterized by its unique stereochemical configuration and multiple functional groups. The compound contains a central oxirane (epoxide) ring bearing both 2-chlorophenyl and 4-fluorophenyl substituents, along with a pendant 1,2,4-triazole moiety. With a molecular formula of C17H13ClFN3O and molecular weight of 329.8 g/mol, this substance exhibits properties typical of halogenated aromatic compounds combined with heterocyclic nitrogen-containing structures. The molecule's stereochemistry is precisely defined with (2S,3R) configuration at the epoxide center, which is crucial for its biological activity and chemical behavior. The presence of both chlorine and fluorine atoms, along with the triazole ring system, contributes to its stability and specific reactivity profile. However, the compound presents significant safety concerns, classified under GHS with Carcinogenic Category 2, Reproductive toxicity Category 1B, and Aquatic Chronic toxicity Category 2 hazard classes, requiring careful handling protocols. Primary applications include use as a pharmaceutical intermediate in drug synthesis, particularly in the development of antifungal agents where triazole moieties are essential. The compound also serves as a building block in agrochemical manufacturing and specialty chemical synthesis. Unlike simpler aromatic compounds such as 4-[(4-amino-3-chlorophenyl)methyl]-2-chloroaniline, this molecule's epoxide-triazole structure enables more complex chemical transformations. OYSI maintains reliable supply chains for this specialized chemical intermediate, supporting European pharmaceutical and chemical manufacturing operations with consistent quality and regulatory compliance.
Safety & Classification
Carc. 2; Repr. 1B; Aquatic Chronic 2
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
Transport (ADR)
| UN Number | 3077 |
| ADR Class | 9 |
| Packing Group | III |
| Tunnel Code | - |
| Proper Shipping Name | Epoxiconazol (ISO) |
| Marine Pollutant | No |
Frequently Asked Questions
What is 1-[[(2S,3R)-3-(2-chlorophenyl)-2-(4-fluorophenyl)oxiran-2-yl]methyl]-1,2,4-triazole?
1-[[(2S,3R)-3-(2-chlorophenyl)-2-(4-fluorophenyl)oxiran-2-yl]methyl]-1,2,4-triazole is an organofluorine compound with the molecular formula C17H13ClFN3O and CAS number 133855-98-8. This synthetic chemical features a triazole ring system connected to a substituted oxirane structure containing both chlorine and fluorine substituents. With a molecular weight of 329.8 g/mol, it represents a complex heterocyclic compound used in specialized chemical applications requiring its unique structural properties.
What are the physicochemical properties of 1-[[(2S,3R)-3-(2-chlorophenyl)-2-(4-fluorophenyl)oxiran-2-yl]methyl]-1,2,4-triazole?
1-[[(2S,3R)-3-(2-chlorophenyl)-2-(4-fluorophenyl)oxiran-2-yl]methyl]-1,2,4-triazole is a solid organic compound with a molecular weight of 329.8 g/mol. The presence of halogen substituents (chlorine and fluorine) and the triazole ring system influences its chemical stability and reactivity. The compound's specific stereochemistry (2S,3R configuration) determines its three-dimensional structure and potential interactions. Detailed physical properties such as melting point, solubility, and appearance may vary depending on purity and crystalline form.
What is 1-[[(2S,3R)-3-(2-chlorophenyl)-2-(4-fluorophenyl)oxiran-2-yl]methyl]-1,2,4-triazole used for?
1-[[(2S,3R)-3-(2-chlorophenyl)-2-(4-fluorophenyl)oxiran-2-yl]methyl]-1,2,4-triazole is primarily used as a chemical intermediate in pharmaceutical synthesis and specialized organic chemistry applications. Its unique structural features, including the triazole ring and halogenated aromatic systems, make it valuable for developing bioactive compounds. The compound may also serve as a building block in medicinal chemistry research and advanced materials science, where its specific stereochemistry and functional groups provide desired reactivity patterns.
How to handle 1-[[(2S,3R)-3-(2-chlorophenyl)-2-(4-fluorophenyl)oxiran-2-yl]methyl]-1,2,4-triazole safely?
Safe handling of 1-[[(2S,3R)-3-(2-chlorophenyl)-2-(4-fluorophenyl)oxiran-2-yl]methyl]-1,2,4-triazole requires strict safety measures due to its Carc. 2 and Repr. 1B classifications. Essential protective equipment includes chemical-resistant gloves, safety goggles, and respiratory protection. Work must be conducted in well-ventilated areas or under fume hoods to prevent inhalation exposure. Avoid skin contact and ingestion completely. Due to the serious health hazards indicated by GHS08 pictogram, only trained personnel should handle this substance following comprehensive safety protocols.
How to store 1-[[(2S,3R)-3-(2-chlorophenyl)-2-(4-fluorophenyl)oxiran-2-yl]methyl]-1,2,4-triazole properly?
Proper storage of 1-[[(2S,3R)-3-(2-chlorophenyl)-2-(4-fluorophenyl)oxiran-2-yl]methyl]-1,2,4-triazole requires secure, controlled conditions due to its hazardous classification. Store in tightly sealed, labeled containers in a cool, dry, well-ventilated area away from incompatible materials. Given its carcinogenic and reproductive toxicity properties, storage areas must be restricted to authorized personnel only. Maintain appropriate spill control measures and ensure containers are properly sealed to prevent environmental release, considering its Aquatic Chronic 2 classification.
What to do in case of contact with 1-[[(2S,3R)-3-(2-chlorophenyl)-2-(4-fluorophenyl)oxiran-2-yl]methyl]-1,2,4-triazole?
Immediate action is required upon contact with 1-[[(2S,3R)-3-(2-chlorophenyl)-2-(4-fluorophenyl)oxiran-2-yl]methyl]-1,2,4-triazole due to its serious health hazards. For skin contact, remove contaminated clothing immediately and wash affected area thoroughly with soap and water. In case of eye contact, rinse immediately with plenty of water for at least 15 minutes. If inhaled, move to fresh air immediately. For ingestion, do not induce vomiting. Seek immediate medical attention in all cases and provide safety data sheet to medical personnel.
How to dispose of 1-[[(2S,3R)-3-(2-chlorophenyl)-2-(4-fluorophenyl)oxiran-2-yl]methyl]-1,2,4-triazole appropriately?
Disposal of 1-[[(2S,3R)-3-(2-chlorophenyl)-2-(4-fluorophenyl)oxiran-2-yl]methyl]-1,2,4-triazole must follow hazardous waste regulations due to its carcinogenic and reproductive toxicity properties. The substance must be disposed of through licensed hazardous waste contractors capable of handling carcinogenic materials. Incineration at high temperatures in approved facilities is typically required. Never dispose of through regular waste streams or pour down drains due to environmental concerns (Aquatic Chronic 2). Consult local environmental authorities for specific disposal requirements and approved facilities.
How to transport 1-[[(2S,3R)-3-(2-chlorophenyl)-2-(4-fluorophenyl)oxiran-2-yl]methyl]-1,2,4-triazole?
Transportation of 1-[[(2S,3R)-3-(2-chlorophenyl)-2-(4-fluorophenyl)oxiran-2-yl]methyl]-1,2,4-triazole follows ADR Class 9 (Miscellaneous dangerous goods), Packing Group III regulations. This classification requires appropriate packaging, labeling, and documentation according to dangerous goods transport regulations. Packages must bear proper shipping names, UN numbers, and hazard labels. Transport vehicles require appropriate placarding and emergency response information. Only certified dangerous goods transporters should handle shipments, ensuring compliance with international transport regulations for hazardous substances.
Is 1-[[(2S,3R)-3-(2-chlorophenyl)-2-(4-fluorophenyl)oxiran-2-yl]methyl]-1,2,4-triazole subject to special regulations?
1-[[(2S,3R)-3-(2-chlorophenyl)-2-(4-fluorophenyl)oxiran-2-yl]methyl]-1,2,4-triazole is subject to comprehensive chemical regulations due to its hazardous properties. Under REACH regulation, suppliers must provide safety data sheets and registration information. The CLP regulation requires specific hazard classification (Carc. 2, Repr. 1B, Aquatic Chronic 2) and appropriate labeling with GHS08 and GHS09 pictograms. While not currently listed as SVHC, its carcinogenic and reproductive toxicity properties may trigger additional regulatory scrutiny and workplace exposure controls.
Where to buy 1-[[(2S,3R)-3-(2-chlorophenyl)-2-(4-fluorophenyl)oxiran-2-yl]methyl]-1,2,4-triazole in Europe?
1-[[(2S,3R)-3-(2-chlorophenyl)-2-(4-fluorophenyl)oxiran-2-yl]methyl]-1,2,4-triazole is available through OYSI, a specialized European distributor of technical chemicals. As an established supplier of complex organic compounds, OYSI provides this substance to qualified industrial and research customers across Europe. Due to the hazardous nature of this compound (Carc. 2, Repr. 1B), purchases require proper documentation, safety certifications, and compliance with regulatory requirements. Contact OYSI directly for availability, technical specifications, and purchasing procedures for this controlled substance.
Services for 1-[[(2S,3R)-3-(2-chlorophenyl)-2-(4-fluorophenyl)oxiran-2-yl]methyl]-1,2,4-triazole
Order 1-[[(2S,3R)-3-(2-chlorophenyl)-2-(4-fluorophenyl)oxiran-2-yl]methyl]-1,2,4-triazole
Fast delivery across Europe
SDS Service
Request Safety Data Sheet for 1-[[(2S,3R)-3-(2-chlorophenyl)-2-(4-fluorophenyl)oxiran-2-yl]methyl]-1,2,4-triazole
Technical Consulting
Application advice for 1-[[(2S,3R)-3-(2-chlorophenyl)-2-(4-fluorophenyl)oxiran-2-yl]methyl]-1,2,4-triazole
REACH Safety Data Sheet
REACH Compliance Service
Digital Product Passport
EU-compliant product documentation
ADR Consulting for 1-[[(2S,3R)-3-(2-chlorophenyl)-2-(4-fluorophenyl)oxiran-2-yl]methyl]-1,2,4-triazole
1-[[(2S,3R)-3-(2-chlorophenyl)-2-(4-fluorophenyl)oxiran-2-yl]methyl]-1,2,4-triazole 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.