4-(4-chlorophenyl)-2-phenyl-2-(1,2,4-triazol-1-ylmethyl)butanenitrile

C19H17ClN4

CAS114369-43-6
GHS09 Gefahrensymbol: Umweltgefährlich – Umwelt
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Identification

CAS Number
114369-43-6
EC Number
406-140-2
UN Number
3077
Index Number
608-023-00-3
PubChem CID
86138

Physical-chemical properties

Molecular Formula
C19H17ClN4
Molar Mass
336.80 g/mol
IUPAC Name
4-(4-chlorophenyl)-2-phenyl-2-(1,2,4-triazol-1-ylmethyl)butanenitrile

Chemical Identifiers

InChI
InChI=1S/C19H17ClN4/c20-18-8-6-16(7-9-18)10-11-19(12-21,13-24-15-22-14-23-24)17-4-2-1-3-5-17/h1-9,14-15H,10-11,13H2
InChI Key
RQDJADAKIFFEKQ-UHFFFAOYSA-N

Overview

4-(4-chlorophenyl)-2-phenyl-2-(1,2,4-triazol-1-ylmethyl)butanenitrile (CAS 114369-43-6) is an organonitrile compound featuring triazole functionality with distinctive chlorophenyl and phenyl substituents. This complex organic molecule represents a specialized chemical intermediate characterized by its unique structural arrangement combining aromatic rings, triazole heterocycle, and nitrile functionality. The compound's molecular formula C19H17ClN4 reflects its substantial molecular weight of 336.8 g/mol, indicating a relatively large and structurally diverse molecule with multiple functional groups that contribute to its chemical properties and potential applications. The presence of the 1,2,4-triazole ring system is particularly noteworthy, as this heterocyclic structure is commonly found in pharmaceutical intermediates and agrochemical compounds. The chlorophenyl substituent introduces electron-withdrawing characteristics, while the nitrile group provides additional reactivity options for synthetic transformations. These structural features distinguish it from simpler organic compounds such as copper(1+) thiocyanate, which lacks the complex aromatic framework. From a safety perspective, this compound exhibits significant environmental concerns, classified under Aquatic Acute 1 and Aquatic Chronic 1 hazard categories. The GHS09 pictogram and "Warning" signal word indicate potential environmental hazards, requiring careful handling and disposal procedures. The ADR Class 9 classification designates it as a miscellaneous dangerous substance for transportation purposes. Industrial applications typically involve its use as a chemical intermediate in pharmaceutical synthesis, specialty chemical manufacturing, and potentially as a building block for agrochemical development. The triazole functionality makes it valuable for medicinal chemistry applications. OYSI maintains reliable supply chains for this specialized compound, ensuring consistent availability for European industrial customers requiring high-quality chemical intermediates.

Safety & Classification

Warning
Classification:

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 NameFenbuconazol (ISO)
Marine PollutantNo

Frequently Asked Questions

What is 4-(4-chlorophenyl)-2-phenyl-2-(1,2,4-triazol-1-ylmethyl)butanenitrile?

4-(4-chlorophenyl)-2-phenyl-2-(1,2,4-triazol-1-ylmethyl)butanenitrile is an organic chemical compound with the molecular formula C19H17ClN4 and CAS number 114369-43-6. This complex molecule features a triazole ring system combined with chlorophenyl and phenyl groups, giving it a molecular weight of 336.8 g/mol. The compound contains a nitrile functional group and is classified as hazardous to aquatic environments, requiring careful handling and disposal procedures.

What are the physicochemical properties of 4-(4-chlorophenyl)-2-phenyl-2-(1,2,4-triazol-1-ylmethyl)butanenitrile?

4-(4-chlorophenyl)-2-phenyl-2-(1,2,4-triazol-1-ylmethyl)butanenitrile is a solid organic compound at room temperature with a molecular weight of 336.8 g/mol. The presence of aromatic rings, chlorine substituent, and triazole moiety suggests limited water solubility but good solubility in organic solvents. The compound's structure indicates stability under normal conditions, though specific melting point, boiling point, and solubility data should be verified through technical documentation for precise applications.

What is 4-(4-chlorophenyl)-2-phenyl-2-(1,2,4-triazol-1-ylmethyl)butanenitrile used for?

4-(4-chlorophenyl)-2-phenyl-2-(1,2,4-triazol-1-ylmethyl)butanenitrile is primarily used as an intermediate in pharmaceutical and agrochemical synthesis. The triazole moiety makes it valuable for developing antifungal agents, while the complex aromatic structure serves as a building block for various bioactive compounds. It may also find applications in specialty chemical manufacturing and research laboratories for developing new therapeutic agents or crop protection products requiring triazole-containing molecules.

How to handle 4-(4-chlorophenyl)-2-phenyl-2-(1,2,4-triazol-1-ylmethyl)butanenitrile safely?

4-(4-chlorophenyl)-2-phenyl-2-(1,2,4-triazol-1-ylmethyl)butanenitrile requires standard laboratory safety protocols including wearing protective gloves, safety glasses, and lab coats. Work in well-ventilated areas or under fume hoods to avoid inhalation. Given its aquatic toxicity classification, prevent environmental release and contamination of water systems. Avoid skin and eye contact, and ensure proper grounding when handling to prevent static discharge. Always consult the safety data sheet for complete handling instructions.

How to store 4-(4-chlorophenyl)-2-phenyl-2-(1,2,4-triazol-1-ylmethyl)butanenitrile properly?

4-(4-chlorophenyl)-2-phenyl-2-(1,2,4-triazol-1-ylmethyl)butanenitrile should be stored in a cool, dry place away from direct sunlight and heat sources. Keep containers tightly sealed to prevent moisture absorption and contamination. Store in a secure chemical storage area with appropriate secondary containment to prevent environmental release. Maintain temperatures below 25°C and ensure good ventilation. Keep away from incompatible materials and oxidizing agents, and label containers clearly with hazard information.

What to do in case of contact with 4-(4-chlorophenyl)-2-phenyl-2-(1,2,4-triazol-1-ylmethyl)butanenitrile?

Immediate action is required upon contact with 4-(4-chlorophenyl)-2-phenyl-2-(1,2,4-triazol-1-ylmethyl)butanenitrile. For skin contact, wash thoroughly with soap and water for at least 15 minutes and remove contaminated clothing. In case of eye contact, rinse immediately with clean water for 15 minutes and seek medical attention. If inhaled, move to fresh air immediately. For ingestion, do not induce vomiting and seek immediate medical attention. Always consult emergency services and provide the safety data sheet.

How to dispose of 4-(4-chlorophenyl)-2-phenyl-2-(1,2,4-triazol-1-ylmethyl)butanenitrile appropriately?

4-(4-chlorophenyl)-2-phenyl-2-(1,2,4-triazol-1-ylmethyl)butanenitrile must be disposed of through licensed hazardous waste contractors due to its aquatic toxicity classification. Never discharge to sewers, waterways, or soil. Collect waste in clearly labeled, compatible containers and maintain detailed disposal records. The compound requires classification as hazardous waste under European regulations. Contact certified waste management companies specializing in chemical disposal and ensure compliance with local and EU waste directives for proper treatment or incineration.

How to transport 4-(4-chlorophenyl)-2-phenyl-2-(1,2,4-triazol-1-ylmethyl)butanenitrile?

4-(4-chlorophenyl)-2-phenyl-2-(1,2,4-triazol-1-ylmethyl)butanenitrile is classified under ADR Class 9 (Miscellaneous dangerous goods), Packing Group III. Transportation requires appropriate UN-specification packaging with proper labeling including GHS09 environmental hazard pictograms and 'Warning' signal word. Drivers need ADR certification for Class 9 materials. Ensure transport documents include proper shipping names, hazard classifications, and emergency response information. Prevent package damage and environmental release during transit through secure loading and appropriate vehicle equipment.

Is 4-(4-chlorophenyl)-2-phenyl-2-(1,2,4-triazol-1-ylmethyl)butanenitrile subject to specific regulations?

4-(4-chlorophenyl)-2-phenyl-2-(1,2,4-triazol-1-ylmethyl)butanenitrile is subject to REACH registration requirements in Europe and CLP hazard classification regulations. The compound is not currently listed as a Substance of Very High Concern (SVHC). Users must comply with aquatic toxicity labeling requirements including GHS09 pictograms and appropriate hazard statements. Industrial users may need to implement risk management measures and maintain safety data sheets. Always verify current regulatory status as classifications can change based on new scientific data.

Where to buy 4-(4-chlorophenyl)-2-phenyl-2-(1,2,4-triazol-1-ylmethyl)butanenitrile in Europe?

4-(4-chlorophenyl)-2-phenyl-2-(1,2,4-triazol-1-ylmethyl)butanenitrile is available through OYSI, a specialized European distributor of technical chemicals. OYSI provides quality-assured chemical products with proper documentation including certificates of analysis and safety data sheets. As a European-based supplier, OYSI ensures compliance with REACH and CLP regulations. Contact OYSI directly for availability, technical specifications, packaging options, and delivery throughout Europe. Professional technical support is available to assist with product selection and regulatory compliance requirements.

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4-(4-chlorophenyl)-2-phenyl-2-(1,2,4-triazol-1-ylmethyl)butanenitrile 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.