2-(4-chlorophenyl)-2-(1,2,4-triazol-1-ylmethyl)hexanenitrile
C15H17ClN4
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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 organonitrogen compound featuring chlorinated aromatic and triazole moieties with specialized industrial applications. This triazole-containing nitrile compound represents an important class of synthetic intermediates characterized by its unique molecular structure combining a chlorophenyl group, a triazole ring, and a hexanenitrile chain. With a molecular formula of C15H17ClN4 and molecular weight of 288.77 g/mol, this substance exhibits distinctive chemical properties that make it valuable for various industrial processes requiring nitrogen-containing heterocyclic compounds. The compound displays moderate toxicity characteristics, classified under GHS pictograms GHS08, GHS07, and GHS09, indicating potential health hazards and environmental concerns. As a Category 2 reproductive toxicant and acute toxicity Category 4 substance, it requires careful handling protocols and appropriate safety measures during industrial use. The material also presents eye irritation properties and chronic aquatic toxicity, necessitating proper containment and disposal procedures. Primary industrial applications include use as a synthetic intermediate in pharmaceutical manufacturing, agrochemical production, and specialty chemical synthesis. The triazole functionality makes it particularly valuable in developing antifungal compounds and other bioactive molecules. Similar to other nitrogen-containing aromatics in this chemical space, such as 6-amino-N-methylnaphthalene-2-sulfonamide, it serves as a building block for more complex molecular structures. The substance falls under ADR Class 9 miscellaneous dangerous goods for transportation purposes, requiring specialized logistics handling. OYSI maintains technical-grade availability of this compound for qualified industrial customers requiring high-purity synthetic intermediates.
Safety & Classification
Repr. 2; Acute Tox. 4 *; Eye Irrit. 2; 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
Eye Contact
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
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 | 3077 |
| ADR Class | 9 |
| Packing Group | III |
| Tunnel Code | - |
| Proper Shipping Name | Myclobutanil (ISO) |
| Marine Pollutant | No |
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 an organic chemical compound with the molecular formula C15H17ClN4 and CAS number 88671-89-0. This nitrile compound features a chlorophenyl group and a triazole ring system, giving it a molecular weight of 288.77 g/mol. It is classified as a hazardous substance with reproductive toxicity, acute toxicity, eye irritation, and aquatic chronic toxicity properties.
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 is a solid organic compound at room temperature with a molecular weight of 288.77 g/mol. The compound contains aromatic chlorophenyl and triazole functional groups along with a nitrile group, which influence its solubility and stability characteristics. Specific physical properties such as melting point, color, and solubility should be verified through technical datasheets for precise handling requirements.
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 an intermediate in pharmaceutical and agrochemical synthesis. The compound's triazole moiety makes it valuable in the development of antifungal agents and other bioactive molecules. Its specific structural features allow for further chemical modifications in research and industrial applications, particularly in fine chemical manufacturing and specialty compound synthesis.
How to handle 2-(4-chlorophenyl)-2-(1,2,4-triazol-1-ylmethyl)hexanenitrile safely?
2-(4-chlorophenyl)-2-(1,2,4-triazol-1-ylmethyl)hexanenitrile requires careful handling due to its Repr. 2, Acute Tox. 4, and Eye Irrit. 2 classifications. Always wear appropriate personal protective equipment including safety goggles, chemical-resistant gloves, and protective clothing. Work in well-ventilated areas or under fume hoods to avoid inhalation. Follow proper hygiene practices, wash hands thoroughly after handling, and avoid contact with skin and eyes.
How to store 2-(4-chlorophenyl)-2-(1,2,4-triazol-1-ylmethyl)hexanenitrile correctly?
2-(4-chlorophenyl)-2-(1,2,4-triazol-1-ylmethyl)hexanenitrile should be stored in a cool, dry, well-ventilated area away from heat sources and incompatible materials. Keep containers tightly closed and properly labeled with hazard warnings. Store away from oxidizing agents and strong bases. Due to its reproductive toxicity classification, implement restricted access controls and maintain proper inventory records. Ensure storage areas comply with local chemical storage regulations.
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 wash with plenty of water and soap for at least 15 minutes. For eye contact, flush immediately with clean water for 15 minutes and seek medical attention due to its eye irritant properties. If inhaled, move to fresh air immediately. In case of ingestion, do not induce vomiting and seek immediate medical attention. Always consult the safety data sheet for complete first aid procedures.
How to dispose of 2-(4-chlorophenyl)-2-(1,2,4-triazol-1-ylmethyl)hexanenitrile appropriately?
2-(4-chlorophenyl)-2-(1,2,4-triazol-1-ylmethyl)hexanenitrile must be disposed of as hazardous chemical waste through licensed waste management companies. Due to its Aquatic Chronic 2 classification, prevent environmental release and follow local environmental regulations. The compound requires specialized treatment methods appropriate for organic nitriles and chlorinated compounds. Never dispose of via regular waste streams or drain systems. Maintain proper waste documentation and manifests as required by regulations.
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 under ADR Class 9 (Miscellaneous Dangerous Substances), Packing Group III. This classification requires appropriate UN-specification packaging and proper hazard labeling during transport. Shipping documents must include the correct technical name, UN number, and hazard class. Ensure compliance with ADR/RID regulations for road and rail transport, and IMDG/IATA codes for sea and air shipment respectively.
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 is subject to EU CLP regulation requiring proper classification and labeling with GHS08, GHS07, and GHS09 pictograms. Under REACH regulation, it requires registration for quantities above 1 tonne per year. The compound is not currently listed as an SVHC substance. Due to its reproductive toxicity classification, additional workplace exposure controls may apply under occupational health regulations.
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 to research institutions, pharmaceutical companies, and chemical manufacturers across Europe. As an established chemical supplier, OYSI ensures proper packaging, documentation, and regulatory compliance for safe delivery. Contact OYSI directly for availability, specifications, and pricing information for your specific application requirements.
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2-(4-chlorophenyl)-2-(1,2,4-triazol-1-ylmethyl)hexanenitrile 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.