2-(4-chlorophenyl)-2-(1,2,4-triazol-1-ylmethyl)hexanenitrile

C15H17ClN4

CAS88671-89-0
GHS08 Gefahrensymbol: Gesundheitsgefahr – Gesundheitsgefahr
GHS07 Gefahrensymbol: Gesundheitsschädlich/Reizend – Ausrufezeichen
GHS09 Gefahrensymbol: Umweltgefährlich – Umwelt
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Identification

CAS Number
88671-89-0
UN Number
3077
Index Number
613-134-00-5
PubChem CID
6336

Physical-chemical properties

Molecular Formula
C15H17ClN4
Molar Mass
288.77 g/mol
IUPAC Name
2-(4-chlorophenyl)-2-(1,2,4-triazol-1-ylmethyl)hexanenitrile

Chemical Identifiers

InChI
InChI=1S/C15H17ClN4/c1-2-3-8-15(9-17,10-20-12-18-11-19-20)13-4-6-14(16)7-5-13/h4-7,11-12H,2-3,8,10H2,1H3
InChI Key
HZJKXKUJVSEEFU-UHFFFAOYSA-N

Overview

2-(4-chlorophenyl)-2-(1,2,4-triazol-1-ylmethyl)hexanenitrile (CAS 88671-89-0) is an organonitrile compound with triazole functionality and moderate toxicity properties. This specialized chemical compound represents a unique combination of aromatic, heterocyclic, and nitrile functionalities within a single molecular structure. With a molecular formula of C15H17ClN4 and molecular weight of 288.77 g/mol, this substance features a chlorinated phenyl ring, a triazole moiety, and a nitrile group attached to a hexane backbone. The presence of the 1,2,4-triazole ring system distinguishes this compound from simpler aromatic chemicals like 1,4-dichlorobenzene, offering enhanced biological activity and chemical versatility. The compound is classified under multiple hazard categories including reproductive toxicity (Repr. 2), acute toxicity (Acute Tox. 4), eye irritation (Eye Irrit. 2), and chronic aquatic toxicity (Aquatic Chronic 2). These classifications require appropriate handling procedures and personal protective equipment during storage, transportation, and use. The substance carries GHS pictograms GHS08, GHS07, and GHS09 with a "Warning" signal word, indicating the need for careful risk assessment in industrial applications. Primary applications include use as an intermediate in pharmaceutical synthesis, agrochemical manufacturing, and specialty chemical production. The triazole functionality makes it particularly valuable in developing antifungal agents and other biologically active compounds. Its structural complexity also makes it suitable for advanced materials research and custom synthesis projects. OYSI maintains reliable supply chains for this specialized chemical compound, ensuring consistent availability for European industrial customers requiring high-quality organonitrile intermediates for their manufacturing processes.

Safety & Classification

Warning
Classification:

Repr. 2; Acute Tox. 4 *; Eye Irrit. 2; Aquatic Chronic 2

HHazard Statements (H-Statements)

Describe the nature and severity of the hazard

H302

Harmful if swallowed.

H319

Causes serious eye irritation.

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

Eye Contact

Irritant

Measures if substance gets into the eyes

First Aid Actions

  • +P305IF IN EYES:
  • +P351Rinse cautiously with water for several minutes.
  • +P338Remove contact lenses, if present and easy to do. Continue rinsing.
  • +P313Get medical advice/attention.

Related hazard statements:

Ingestion

Harmful

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

Frequently Asked Questions

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

2-(4-chlorophenyl)-2-(1,2,4-triazol-1-ylmethyl)hexanenitrile is a synthetic organic compound with the molecular formula C15H17ClN4 and CAS number 88671-89-0. This chemical features a chlorinated phenyl group combined with a triazole ring system and a nitrile functional group. With a molecular weight of 288.77 g/mol, it belongs to the triazole family of compounds and is classified as hazardous with reproductive toxicity concerns.

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

2-(4-chlorophenyl)-2-(1,2,4-triazol-1-ylmethyl)hexanenitrile has a molecular weight of 288.77 g/mol and contains chlorine, nitrogen, and carbon atoms in its structure. The compound contains a nitrile group (-CN) and a triazole heterocycle, which influence its chemical reactivity and physical properties. Due to its complex aromatic structure and polar functional groups, specific solubility and physical state characteristics should be confirmed through technical specifications from suppliers.

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

2-(4-chlorophenyl)-2-(1,2,4-triazol-1-ylmethyl)hexanenitrile is primarily used as a chemical intermediate in pharmaceutical and agrochemical synthesis. The triazole structure makes it valuable in developing antifungal compounds and other bioactive molecules. Its specific molecular architecture allows for further chemical modifications in research and development applications. Industrial uses may include specialty chemical manufacturing where triazole-containing compounds are required for specific synthetic pathways.

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

2-(4-chlorophenyl)-2-(1,2,4-triazol-1-ylmethyl)hexanenitrile requires careful handling due to its Acute Tox. 4 and Repr. 2 classifications. Essential personal protective equipment includes chemical-resistant gloves, safety goggles, and protective clothing. Work in well-ventilated areas or under fume extraction systems. Avoid skin and eye contact, inhalation, and ingestion. Use appropriate respiratory protection when aerosols may form. Handle containers carefully to prevent spills and ensure proper grounding when transferring materials.

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

2-(4-chlorophenyl)-2-(1,2,4-triazol-1-ylmethyl)hexanenitrile should be stored in tightly sealed containers in a cool, dry, well-ventilated area away from heat sources and direct sunlight. Keep containers upright and clearly labeled with hazard information. Store separately from incompatible materials such as strong oxidizers, acids, and bases. Ensure storage areas have appropriate spill containment measures and restrict access to authorized personnel only. Regular inventory checks help maintain proper storage conditions.

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

In case of skin contact with 2-(4-chlorophenyl)-2-(1,2,4-triazol-1-ylmethyl)hexanenitrile, immediately remove contaminated clothing and wash affected area with soap and water for at least 15 minutes. For eye contact, rinse thoroughly with clean water for 15 minutes while holding eyelids open. If inhaled, move to fresh air immediately. For ingestion, do not induce vomiting and seek immediate medical attention. Always consult a physician in case of exposure, especially given the compound's reproductive toxicity classification.

How to properly dispose of 2-(4-chlorophenyl)-2-(1,2,4-triazol-1-ylmethyl)hexanenitrile?

2-(4-chlorophenyl)-2-(1,2,4-triazol-1-ylmethyl)hexanenitrile must be disposed of through licensed hazardous waste disposal facilities in accordance with local and national environmental regulations. Due to its Aquatic Chronic 2 classification, prevent release to water systems and soil. Contact authorized waste management companies for proper collection and treatment. Contaminated containers should also be treated as hazardous waste. Never dispose of this substance through regular waste streams or sewage systems.

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

2-(4-chlorophenyl)-2-(1,2,4-triazol-1-ylmethyl)hexanenitrile is classified as ADR Class 9 (Miscellaneous Dangerous Substances), Packing Group III for transport purposes. This requires appropriate packaging, labeling, and documentation according to ADR regulations. Containers must be properly marked with UN numbers and hazard labels. Transport vehicles need appropriate placarding and drivers require ADR certification. Ensure proper securing of packages and emergency response information accompanies shipments throughout the European transport network.

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

2-(4-chlorophenyl)-2-(1,2,4-triazol-1-ylmethyl)hexanenitrile falls under REACH and CLP regulations within the European Union, requiring proper classification, labeling, and safety data sheets. While not currently identified as an SVHC (Substance of Very High Concern), its Repr. 2 classification means it requires authorization for certain uses. Companies must comply with registration requirements if importing or manufacturing above threshold quantities. Regular monitoring of regulatory updates is essential as classification requirements may change.

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

2-(4-chlorophenyl)-2-(1,2,4-triazol-1-ylmethyl)hexanenitrile is available through OYSI, a specialized European distributor of technical chemicals. OYSI provides this compound with full regulatory compliance documentation including safety data sheets and certificates of analysis. Their European network ensures reliable supply chains and technical support for industrial customers. Contact OYSI directly for specific product specifications, packaging options, and delivery arrangements to meet your technical requirements and regulatory obligations.

Data Sources

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