5-[(4-chlorophenyl)methyl]-2,2-dimethyl-1-(1,2,4-triazol-1-ylmethyl)cyclopentan-1-ol

C17H22ClN3O

CAS125116-23-6
GHS08 Gefahrensymbol: Gesundheitsgefahr – Gesundheitsgefahr
GHS07 Gefahrensymbol: Gesundheitsschädlich/Reizend – Ausrufezeichen
GHS09 Gefahrensymbol: Umweltgefährlich – Umwelt
Warning

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Identification

CAS Number
125116-23-6
UN Number
3077
Index Number
613-284-00-1
PubChem CID
86210

Physical-chemical properties

Molecular Formula
C17H22ClN3O
Molar Mass
319.80 g/mol
IUPAC Name
5-[(4-chlorophenyl)methyl]-2,2-dimethyl-1-(1,2,4-triazol-1-ylmethyl)cyclopentan-1-ol

Chemical Identifiers

InChI
InChI=1S/C17H22ClN3O/c1-16(2)8-7-14(9-13-3-5-15(18)6-4-13)17(16,22)10-21-12-19-11-20-21/h3-6,11-12,14,22H,7-10H2,1-2H3
InChI Key
XWPZUHJBOLQNMN-UHFFFAOYSA-N

Overview

5-[(4-chlorophenyl)methyl]-2,2-dimethyl-1-(1,2,4-triazol-1-ylmethyl)cyclopentan-1-ol (CAS 125116-23-6) is an organochlorine compound with triazole functionality and cyclopentanol structure. This complex organic molecule represents a sophisticated synthetic intermediate characterized by its unique combination of structural elements: a chlorinated benzyl group, a substituted cyclopentanol ring, and a triazole moiety. The compound's molecular formula C17H22ClN3O reflects its moderate molecular weight of 319.8 g/mol, making it suitable for various specialized chemical applications requiring specific stereochemical and electronic properties. The presence of the 4-chlorophenyl substituent imparts distinct electronic characteristics, while the triazole ring system contributes to the molecule's coordination chemistry potential and biological activity profile. The dimethyl-substituted cyclopentanol core provides structural rigidity and influences the compound's solubility characteristics. Safety considerations are paramount when handling this material, as it carries a Warning signal word with GHS08, GHS07, and GHS09 pictograms, indicating potential reproductive toxicity (Repr. 2), acute toxicity (Acute Tox. 4), and aquatic environmental hazards (Aquatic Chronic 2). Primary industrial applications include use as a pharmaceutical intermediate in drug synthesis, particularly in the development of antifungal agents where triazole functionality is essential. The compound also serves as a specialized building block in agrochemical formulations and as a research chemical for medicinal chemistry programs. Unlike simpler chlorinated aromatics such as 1,4-dichlorobenzene, this molecule's complex architecture makes it valuable for targeted synthetic applications requiring specific molecular recognition properties. OYSI maintains reliable supply chains for this specialized chemical intermediate, ensuring consistent availability for European industrial customers requiring high-quality organochlorine compounds.

Safety & Classification

Warning
Classification:

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

HHazard Statements (H-Statements)

Describe the nature and severity of the hazard

H302

Harmful if swallowed.

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

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 NameMetconazol (ISO)
Marine PollutantNo

Frequently Asked Questions

What is 5-[(4-chlorophenyl)methyl]-2,2-dimethyl-1-(1,2,4-triazol-1-ylmethyl)cyclopentan-1-ol?

5-[(4-chlorophenyl)methyl]-2,2-dimethyl-1-(1,2,4-triazol-1-ylmethyl)cyclopentan-1-ol is an organic chemical compound with the molecular formula C17H22ClN3O and CAS number 125116-23-6. This complex molecule features a cyclopentanol core structure with chlorophenyl and triazole substituents, giving it a molecular weight of 319.8 g/mol. It is classified as a hazardous substance with reproductive toxicity, acute toxicity, and aquatic toxicity properties.

What are the physicochemical properties of 5-[(4-chlorophenyl)methyl]-2,2-dimethyl-1-(1,2,4-triazol-1-ylmethyl)cyclopentan-1-ol?

This compound is a solid organic molecule with a molecular weight of 319.8 g/mol and contains chlorine, nitrogen, and oxygen functional groups. The presence of both hydrophobic (chlorophenyl) and hydrophilic (triazole, hydroxyl) moieties suggests moderate polarity. The triazole ring and hydroxyl group likely confer some water solubility, while the chlorinated aromatic system contributes to its lipophilic character. Specific physical parameters like melting point and exact solubility data require experimental determination.

What is 5-[(4-chlorophenyl)methyl]-2,2-dimethyl-1-(1,2,4-triazol-1-ylmethyl)cyclopentan-1-ol used for?

This compound is primarily used in specialized industrial applications, particularly in pharmaceutical intermediate synthesis and chemical research. The triazole moiety suggests potential antifungal or pharmaceutical applications, as triazole derivatives are commonly found in medicinal chemistry. Its complex structure makes it valuable for advanced organic synthesis and as a building block in the development of bioactive compounds. Professional users typically employ it in controlled laboratory or manufacturing environments.

How to handle 5-[(4-chlorophenyl)methyl]-2,2-dimethyl-1-(1,2,4-triazol-1-ylmethyl)cyclopentan-1-ol safely?

Safe handling requires appropriate personal protective equipment including chemical-resistant gloves, safety goggles, and protective clothing due to its Acute Tox. 4 and Repr. 2 classifications. Work in well-ventilated areas or under fume extraction to minimize inhalation exposure. Avoid skin and eye contact, and prevent ingestion. Use proper handling techniques to prevent spills and contamination. Ensure emergency procedures are readily available, and personnel are trained in chemical safety protocols before handling this substance.

How to store 5-[(4-chlorophenyl)methyl]-2,2-dimethyl-1-(1,2,4-triazol-1-ylmethyl)cyclopentan-1-ol correctly?

Store this compound in a cool, dry, well-ventilated area away from incompatible materials and ignition sources. Keep containers tightly sealed and properly labeled with hazard information. Due to its reproductive toxicity classification, restrict access to authorized personnel only. Maintain storage temperature within recommended ranges and protect from moisture, light, and extreme temperatures. Implement appropriate containment measures to prevent environmental release, considering its Aquatic Chronic 2 classification.

What to do in case of contact with 5-[(4-chlorophenyl)methyl]-2,2-dimethyl-1-(1,2,4-triazol-1-ylmethyl)cyclopentan-1-ol?

In case of skin contact, immediately remove contaminated clothing and wash the affected area thoroughly with soap and water for at least 15 minutes. For eye contact, flush immediately with clean water for 15-20 minutes and seek medical attention. If inhaled, move the person to fresh air and monitor breathing. If ingested, do not induce vomiting and seek immediate medical attention. Always consult the safety data sheet and contact poison control or emergency medical services when exposure occurs.

How to dispose of 5-[(4-chlorophenyl)methyl]-2,2-dimethyl-1-(1,2,4-triazol-1-ylmethyl)cyclopentan-1-ol appropriately?

Disposal must comply with local, national, and EU waste regulations due to its hazardous classification. This compound requires treatment as hazardous chemical waste and should never be disposed of in regular waste streams or sewage systems. Contact licensed hazardous waste disposal companies for proper collection and treatment. Consider its aquatic toxicity when implementing containment measures. Maintain disposal records and ensure compliance with REACH and waste framework directive requirements.

How to transport 5-[(4-chlorophenyl)methyl]-2,2-dimethyl-1-(1,2,4-triazol-1-ylmethyl)cyclopentan-1-ol?

This substance is classified as ADR Class 9 (Miscellaneous dangerous substances), Packing Group III, indicating moderate transport hazard requiring appropriate packaging and documentation. Use UN-certified packaging suitable for Class 9 materials and ensure proper labeling with hazard pictograms GHS07, GHS08, and GHS09. Transport documents must include proper shipping names, hazard classes, and emergency response information. Drivers require ADR training, and vehicles must carry appropriate emergency equipment and placarding.

Is 5-[(4-chlorophenyl)methyl]-2,2-dimethyl-1-(1,2,4-triazol-1-ylmethyl)cyclopentan-1-ol subject to special regulations?

This compound is subject to EU REACH registration requirements and CLP classification regulations, displaying GHS pictograms for health and environmental hazards. While not currently listed as a Substance of Very High Concern (SVHC), its Repr. 2 classification may trigger authorization requirements under REACH Annex XIV in the future. Users must comply with workplace exposure regulations, environmental protection laws, and proper hazard communication requirements including safety data sheet provisions.

Where to buy 5-[(4-chlorophenyl)methyl]-2,2-dimethyl-1-(1,2,4-triazol-1-ylmethyl)cyclopentan-1-ol in Europe?

OYSI serves as a reliable European distributor for this specialized chemical compound, providing quality products with proper documentation and regulatory compliance. As an established chemical distributor, OYSI ensures appropriate packaging, safety data sheets, and transport documentation for European customers. Professional buyers can contact OYSI directly for availability, specifications, and ordering information. The company maintains expertise in hazardous chemical handling and can provide technical support for proper use and safety requirements.

Services for 5-[(4-chlorophenyl)methyl]-2,2-dimethyl-1-(1,2,4-triazol-1-ylmethyl)cyclopentan-1-ol

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5-[(4-chlorophenyl)methyl]-2,2-dimethyl-1-(1,2,4-triazol-1-ylmethyl)cyclopentan-1-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.