1-(4-chlorophenyl)-4,4-dimethyl-3-(1,2,4-triazol-1-ylmethyl)pentan-3-ol

C16H22ClN3O

CAS107534-96-3
GHS08 Gefahrensymbol: Gesundheitsgefahr – Gesundheitsgefahr
GHS07 Gefahrensymbol: Gesundheitsschädlich/Reizend – Ausrufezeichen
GHS09 Gefahrensymbol: Umweltgefährlich – Umwelt
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Identification

CAS Number
107534-96-3
EC Number
403-640-2
UN Number
3077
Index Number
603-197-00-7
PubChem CID
86102

Physical-chemical properties

Molecular Formula
C16H22ClN3O
Molar Mass
307.82 g/mol
IUPAC Name
1-(4-chlorophenyl)-4,4-dimethyl-3-(1,2,4-triazol-1-ylmethyl)pentan-3-ol

Chemical Identifiers

InChI
InChI=1S/C16H22ClN3O/c1-15(2,3)16(21,10-20-12-18-11-19-20)9-8-13-4-6-14(17)7-5-13/h4-7,11-12,21H,8-10H2,1-3H3
InChI Key
PXMNMQRDXWABCY-UHFFFAOYSA-N

Overview

1-(4-chlorophenyl)-4,4-dimethyl-3-(1,2,4-triazol-1-ylmethyl)pentan-3-ol (CAS 107534-96-3) is an organochlorine compound with triazole functionality and tertiary alcohol structure. This specialized chemical compound represents a complex organic molecule featuring a chlorinated phenyl ring, a triazole heterocycle, and a tertiary alcohol group within its molecular framework. With the molecular formula C16H22ClN3O and a molecular weight of 307.82 g/mol, this substance exhibits unique structural characteristics that make it valuable for specific industrial applications. The compound is officially registered under EC number 403-640-2 and is classified according to European chemical safety regulations. The substance carries significant safety considerations, classified as Repr. 2 (reproductive toxicity category 2), Acute Tox. 4 (acute toxicity category 4), and both Aquatic Acute 1 and Aquatic Chronic 1 (severe aquatic toxicity). These classifications require careful handling protocols and appropriate safety measures during storage, transport, and use. The warning signal word and associated GHS pictograms GHS08, GHS07, and GHS09 indicate potential health hazards and environmental risks. For transportation purposes, it falls under ADR class 9 (miscellaneous dangerous substances). Industrial applications typically involve its use as an intermediate in pharmaceutical synthesis, agricultural chemical production, and specialty chemical manufacturing. The triazole moiety makes it particularly relevant in antifungal compound development, while its structural complexity allows for various chemical modifications. Unlike simpler compounds such as 1,4-dichlorobenzene, this molecule offers enhanced specificity for targeted applications requiring both aromatic and heterocyclic functionality. OYSI provides this technical-grade compound to qualified industrial customers across Europe, ensuring compliance with all relevant safety and regulatory requirements for professional chemical applications.

Safety & Classification

Warning
Classification:

Repr. 2; Acute Tox. 4; Aquatic Acute 1; Aquatic Chronic 1

HHazard Statements (H-Statements)

Describe the nature and severity of the hazard

H302

Harmful if swallowed.

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

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 NameTebuconazol (ISO)
Marine PollutantNo

Frequently Asked Questions

What is 1-(4-chlorophenyl)-4,4-dimethyl-3-(1,2,4-triazol-1-ylmethyl)pentan-3-ol?

1-(4-chlorophenyl)-4,4-dimethyl-3-(1,2,4-triazol-1-ylmethyl)pentan-3-ol is an organic chemical compound with molecular formula C16H22ClN3O and molecular weight 307.82 g/mol. This substance contains both a chlorophenyl group and a triazole ring in its structure, making it a complex organic molecule. It is classified under CAS number 107534-96-3 and presents specific hazard properties including reproductive toxicity and aquatic environmental concerns.

What are the physicochemical properties of 1-(4-chlorophenyl)-4,4-dimethyl-3-(1,2,4-triazol-1-ylmethyl)pentan-3-ol?

1-(4-chlorophenyl)-4,4-dimethyl-3-(1,2,4-triazol-1-ylmethyl)pentan-3-ol has a molecular weight of 307.82 g/mol and molecular formula C16H22ClN3O. The compound contains a tertiary alcohol functional group, a chlorinated aromatic ring, and a triazole heterocycle. Its complex structure with both polar and nonpolar regions influences its solubility characteristics and physical state, though specific physical properties like melting point and solubility data require detailed technical documentation.

What is 1-(4-chlorophenyl)-4,4-dimethyl-3-(1,2,4-triazol-1-ylmethyl)pentan-3-ol used for?

1-(4-chlorophenyl)-4,4-dimethyl-3-(1,2,4-triazol-1-ylmethyl)pentan-3-ol is primarily used in specialized chemical applications and research. The presence of both triazole and chlorophenyl functional groups suggests potential applications in pharmaceutical intermediates, agrochemical synthesis, or as a specialty chemical reagent. Its specific molecular structure makes it valuable for targeted synthetic pathways in industrial chemistry, though exact applications depend on the specific requirements of end-users.

How to handle 1-(4-chlorophenyl)-4,4-dimethyl-3-(1,2,4-triazol-1-ylmethyl)pentan-3-ol safely?

1-(4-chlorophenyl)-4,4-dimethyl-3-(1,2,4-triazol-1-ylmethyl)pentan-3-ol requires careful handling due to its Repr. 2 and Acute Tox. 4 classifications. Use appropriate personal protective equipment including chemical-resistant gloves, safety goggles, and respiratory protection in poorly ventilated areas. Work in well-ventilated spaces or under fume hoods to minimize inhalation exposure. Avoid skin contact and ingestion, and ensure proper training on handling procedures before use.

How to store 1-(4-chlorophenyl)-4,4-dimethyl-3-(1,2,4-triazol-1-ylmethyl)pentan-3-ol correctly?

1-(4-chlorophenyl)-4,4-dimethyl-3-(1,2,4-triazol-1-ylmethyl)pentan-3-ol should be stored in a cool, dry, well-ventilated area away from incompatible materials. Keep containers tightly closed and properly labeled according to CLP regulations. Store away from heat sources, direct sunlight, and moisture. Given its reproductive toxicity classification, implement restricted access procedures and maintain appropriate inventory records. Ensure storage areas comply with local chemical storage regulations and environmental protection requirements.

What to do in case of contact with 1-(4-chlorophenyl)-4,4-dimethyl-3-(1,2,4-triazol-1-ylmethyl)pentan-3-ol?

Immediate action is required if contact occurs with 1-(4-chlorophenyl)-4,4-dimethyl-3-(1,2,4-triazol-1-ylmethyl)pentan-3-ol. For skin contact, remove contaminated clothing 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 ingested, do not induce vomiting and seek immediate medical attention. For inhalation, move to fresh air immediately. Always consult the safety data sheet and seek professional medical advice when exposure occurs.

How to dispose of 1-(4-chlorophenyl)-4,4-dimethyl-3-(1,2,4-triazol-1-ylmethyl)pentan-3-ol appropriately?

1-(4-chlorophenyl)-4,4-dimethyl-3-(1,2,4-triazol-1-ylmethyl)pentan-3-ol must be disposed of through authorized hazardous waste management facilities due to its environmental classification (Aquatic Acute 1, Aquatic Chronic 1). Never dispose of this substance through regular waste streams or pour down drains. Contact licensed waste disposal companies familiar with chemical waste handling. Ensure proper documentation and follow local and EU waste regulations. Empty containers may also require special disposal procedures depending on contamination levels.

How to transport 1-(4-chlorophenyl)-4,4-dimethyl-3-(1,2,4-triazol-1-ylmethyl)pentan-3-ol?

1-(4-chlorophenyl)-4,4-dimethyl-3-(1,2,4-triazol-1-ylmethyl)pentan-3-ol is classified as ADR Class 9 (Miscellaneous dangerous substances), Packing Group III for transportation. This classification requires appropriate packaging, labeling, and documentation according to ADR regulations. Use UN-approved packaging materials and ensure proper hazard labels are affixed. Transport vehicles must comply with ADR requirements, and drivers need appropriate training for dangerous goods transportation. Maintain proper shipping documentation and emergency response information during transport.

Is 1-(4-chlorophenyl)-4,4-dimethyl-3-(1,2,4-triazol-1-ylmethyl)pentan-3-ol subject to particular regulations?

1-(4-chlorophenyl)-4,4-dimethyl-3-(1,2,4-triazol-1-ylmethyl)pentan-3-ol is subject to REACH and CLP regulations within the European Union. While not currently identified as an SVHC substance, its reproductive toxicity (Repr. 2) and environmental classifications require compliance with specific handling and reporting requirements. Users must ensure proper risk assessments, implement appropriate risk management measures, and maintain safety data sheets. Additionally, workplace exposure limits and environmental discharge restrictions may apply depending on usage volumes and applications.

Where to buy 1-(4-chlorophenyl)-4,4-dimethyl-3-(1,2,4-triazol-1-ylmethyl)pentan-3-ol in Europe?

1-(4-chlorophenyl)-4,4-dimethyl-3-(1,2,4-triazol-1-ylmethyl)pentan-3-ol is available through OYSI, a specialized European distributor of chemical products. OYSI provides professional chemical supply services with proper documentation, safety data sheets, and regulatory compliance support. As a technical chemical compound, it's typically available to qualified industrial and research customers who can demonstrate appropriate handling capabilities and legitimate use requirements. Contact OYSI directly for availability, specifications, and ordering information for this specialized chemical substance.

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1-(4-chlorophenyl)-4,4-dimethyl-3-(1,2,4-triazol-1-ylmethyl)pentan-3-ol 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.