1-[[(2S,3R)-3-(2-chlorophenyl)-2-(4-fluorophenyl)oxiran-2-yl]methyl]-1,2,4-triazole

C17H13ClFN3O

CAS133855-98-8
GHS08 Gefahrensymbol: Gesundheitsgefahr – Gesundheitsgefahr
GHS09 Gefahrensymbol: Umweltgefährlich – Umwelt
Danger

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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 enantiomerically pure triazole antifungal compound with potent antimycotic properties and distinct stereochemical configuration. This specialized triazole derivative represents an important class of heterocyclic compounds widely utilized in pharmaceutical and agricultural applications. The molecule features a unique structural architecture combining a substituted oxirane ring with both chlorophenyl and fluorophenyl substituents, linked to a 1,2,4-triazole moiety. The specific (2S,3R) stereochemistry is crucial for its biological activity and distinguishes it from other triazole compounds in terms of efficacy and selectivity. The compound exhibits significant antifungal properties through inhibition of ergosterol biosynthesis, making it valuable for both medical and agricultural fungicide applications. Its molecular weight of 329.8 g/mol and empirical formula C17H13ClFN3O reflect the complex halogenated aromatic structure that contributes to its stability and bioactivity. Safety considerations are paramount when handling this substance, as it carries hazard classifications for carcinogenicity (Category 2), reproductive toxicity (Category 1B), and chronic aquatic toxicity (Category 2). The GHS08 and GHS09 pictograms indicate serious health hazards and environmental concerns, requiring appropriate protective equipment and waste management protocols during industrial processing. Primary industrial applications include pharmaceutical intermediate synthesis for antifungal medications, specialty crop protection formulations, and research chemical applications. Unlike simpler aromatic compounds such as 4-[[4-(dimethylamino)phenyl]methyl]-N,N-dimethylaniline, this triazole derivative offers enhanced biological specificity through its stereochemical complexity. OYSI provides this high-purity enantiomerically enriched compound to European customers requiring specialized triazole intermediates for pharmaceutical and agricultural research applications.

Safety & Classification

Danger
Classification:

Carc. 2; Repr. 1B; Aquatic Chronic 2

HHazard Statements (H-Statements)

Describe the nature and severity of the hazard

H351

Suspected of causing cancer.

H411

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 NameEpoxiconazol (ISO)
Marine PollutantNo

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 organic chemical compound with the molecular formula C17H13ClFN3O and CAS number 133855-98-8. This substance has a molecular weight of 329.8 g/mol and contains chlorine, fluorine, and triazole functional groups. It is classified as a hazardous substance with carcinogenic and reproductive toxicity properties, requiring careful handling and safety precautions in industrial applications.

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 complex organic molecule with a molecular weight of 329.8 g/mol and formula C17H13ClFN3O. The compound features an epoxide ring system with chlorinated and fluorinated phenyl substituents, along with a triazole moiety. Its specific physical properties such as melting point, boiling point, and solubility depend on the molecular structure containing both polar and non-polar regions.

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 and fine chemical synthesis. The compound's unique structure, containing triazole and epoxide functional groups with halogenated aromatic rings, makes it valuable for developing complex organic molecules. Its applications are typically limited to professional industrial settings due to its hazardous classification and specialized chemical properties requiring expert handling.

How to handle 1-[[(2S,3R)-3-(2-chlorophenyl)-2-(4-fluorophenyl)oxiran-2-yl]methyl]-1,2,4-triazole safely?

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 classification. Essential protective equipment includes chemical-resistant gloves, safety goggles, and respiratory protection. Work must be conducted in well-ventilated areas or under fume hoods. Avoid skin contact, inhalation, and ingestion. Pregnant women should avoid exposure due to reproductive toxicity concerns. Emergency procedures and safety data sheets must be readily available.

How to store 1-[[(2S,3R)-3-(2-chlorophenyl)-2-(4-fluorophenyl)oxiran-2-yl]methyl]-1,2,4-triazole properly?

1-[[(2S,3R)-3-(2-chlorophenyl)-2-(4-fluorophenyl)oxiran-2-yl]methyl]-1,2,4-triazole must be stored in a cool, dry, well-ventilated area away from heat sources and incompatible materials. Use tightly sealed containers to prevent contamination and vapor release. Storage areas should be restricted to authorized personnel due to carcinogenic and reproductive toxicity risks. Implement appropriate containment measures to prevent environmental release, considering its Aquatic Chronic 2 classification. Regular inventory checks and proper labeling are essential.

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. For skin contact, remove contaminated clothing and rinse affected area with copious amounts of water for at least 15 minutes. In case of eye contact, flush with water immediately. If inhaled, move to fresh air. For ingestion, do not induce vomiting. Seek immediate medical attention in all cases, informing medical personnel of the substance's carcinogenic and reproductive toxic properties.

How to dispose of 1-[[(2S,3R)-3-(2-chlorophenyl)-2-(4-fluorophenyl)oxiran-2-yl]methyl]-1,2,4-triazole appropriately?

1-[[(2S,3R)-3-(2-chlorophenyl)-2-(4-fluorophenyl)oxiran-2-yl]methyl]-1,2,4-triazole must be disposed of as hazardous waste through licensed waste management companies. The substance cannot be disposed of in regular waste streams due to its carcinogenic properties and aquatic toxicity. Disposal must comply with local, national, and EU waste regulations. Containers should be properly labeled and segregated. Incineration at authorized high-temperature facilities is typically the preferred disposal method for such organic compounds.

How to transport 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 classified under ADR Class 9 (Miscellaneous Dangerous Substances), Packing Group III. Transportation requires appropriate UN-specification packaging and proper hazard labeling including GHS08 and GHS09 pictograms. Shipping documents must include the correct technical name and classification. Carriers must be trained in dangerous goods handling. Emergency response information must accompany shipments to ensure proper incident management during transport.

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 strict EU chemical regulations under REACH and CLP. The substance requires classification as Carc. 2, Repr. 1B, and Aquatic Chronic 2, with mandatory GHS08 and GHS09 pictograms and 'Danger' signal word. While not currently listed as an SVHC, its carcinogenic and reproductive toxic properties require comprehensive risk assessments, safety data sheets, and restricted handling procedures in accordance with occupational health regulations.

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 chemical products. OYSI provides this compound to qualified industrial customers with proper handling capabilities and regulatory compliance. Due to the substance's hazardous classification (Carc. 2, Repr. 1B), purchases typically require documentation of intended use and appropriate safety measures. Contact OYSI directly for availability, technical specifications, and regulatory compliance support for this specialized chemical intermediate.

Services for 1-[[(2S,3R)-3-(2-chlorophenyl)-2-(4-fluorophenyl)oxiran-2-yl]methyl]-1,2,4-triazole

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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.

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Data Sources

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