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

C15H20ClN3O

CAS76738-62-0
GHS08 Gefahrensymbol: Gesundheitsgefahr – Gesundheitsgefahr
GHS07 Gefahrensymbol: Gesundheitsschädlich/Reizend – Ausrufezeichen
GHS09 Gefahrensymbol: Umweltgefährlich – Umwelt
Warning

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Identification

CAS Number
76738-62-0
UN Number
3077
Index Number
603-239-00-4
PubChem CID
73671

Physical-chemical properties

Molecular Formula
C15H20ClN3O
Molar Mass
293.79 g/mol
IUPAC Name
(2S,3S)-1-(4-chlorophenyl)-4,4-dimethyl-2-(1,2,4-triazol-1-yl)pentan-3-ol

Chemical Identifiers

InChI
InChI=1S/C15H20ClN3O/c1-15(2,3)14(20)13(19-10-17-9-18-19)8-11-4-6-12(16)7-5-11/h4-7,9-10,13-14,20H,8H2,1-3H3/t13-,14+/m0/s1
InChI Key
RMOGWMIKYWRTKW-UONOGXRCSA-N

Overview

(2S,3S)-1-(4-chlorophenyl)-4,4-dimethyl-2-(1,2,4-triazol-1-yl)pentan-3-ol (CAS 76738-62-0) is a chiral triazole derivative with antifungal properties and reproductive toxicity concerns. This specialized chemical compound belongs to the triazole family of antifungal agents, characterized by its complex stereochemistry and chlorinated aromatic structure. With a molecular formula of C15H20ClN3O and molecular weight of 293.79 g/mol, this substance exhibits multiple safety hazards that require careful handling protocols. The compound is classified under several danger categories including reproductive toxicity category 2, acute toxicity category 4, eye irritation category 2, and aquatic toxicity categories 1 for both acute and chronic effects. The presence of both a 1,2,4-triazole ring and a 4-chlorophenyl group contributes to its biological activity profile, making it structurally distinct from simpler compounds like 1,4-dichlorobenzene, which lacks the complex triazole functionality. The stereochemical configuration (2S,3S) is critical for its specific activity, as enantiomeric forms often exhibit different biological effects. Safety considerations are paramount when handling this material, as indicated by the GHS08, GHS07, and GHS09 pictograms signaling health hazards, irritation potential, and environmental concerns respectively. The compound requires ADR class 9 transportation protocols as a miscellaneous dangerous substance. Primary industrial applications include use as an antifungal agent in pharmaceutical formulations, agricultural fungicides, and specialized chemical synthesis processes. The compound also serves as an intermediate in the production of more complex triazole-based active ingredients. OYSI maintains technical-grade supplies of this specialized triazole compound for qualified industrial customers throughout Europe.

Safety & Classification

Warning
Classification:

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

HHazard Statements (H-Statements)

Describe the nature and severity of the hazard

H332

Harmful if inhaled.

H302

Harmful if swallowed.

H319

Causes serious eye irritation.

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

Inhalation

Harmful

Measures if vapours or dust are inhaled

First Aid Actions

  • +P304IF INHALED:
  • +P340Remove person to fresh air and keep comfortable for breathing.
  • +P311Call a POISON CENTER/doctor.

Related hazard statements:

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 NamePaclobutrazol (ISO)
Marine PollutantNo

Frequently Asked Questions

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

(2S,3S)-1-(4-chlorophenyl)-4,4-dimethyl-2-(1,2,4-triazol-1-yl)pentan-3-ol is a synthetic organic compound with CAS number 76738-62-0 and molecular formula C15H20ClN3O. This substance has a molecular weight of 293.79 g/mol and contains both chlorophenyl and triazole functional groups. It is classified as a hazardous chemical with reproductive toxicity concerns, acute toxicity, eye irritation properties, and aquatic environmental risks.

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

The compound has a molecular weight of 293.79 g/mol with the molecular formula C15H20ClN3O. As an organic compound containing both aromatic and aliphatic components, it likely appears as a solid at room temperature. The presence of the hydroxyl group suggests moderate polarity, while the chlorophenyl and triazole rings contribute to its chemical stability and specific interactions.

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

This compound is primarily used as an intermediate in pharmaceutical and agrochemical synthesis due to its triazole and chlorophenyl functional groups. The specific stereochemistry (2S,3S configuration) suggests it may be used in the production of enantioselective compounds where chirality is important. Industrial applications typically involve its use as a building block for more complex molecules in specialized chemical manufacturing processes.

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

Safe handling requires appropriate personal protective equipment including safety goggles, chemical-resistant gloves, and protective clothing due to its eye irritation and acute toxicity properties. Work in well-ventilated areas or under fume extraction systems. Avoid skin and eye contact, inhalation, and ingestion. Due to reproductive toxicity concerns (Repr. 2), pregnant workers should avoid exposure. Always follow established chemical hygiene protocols.

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

Store the compound in a cool, dry, well-ventilated area away from heat sources and incompatible materials. Keep containers tightly closed and properly labeled according to GHS requirements. Due to its hazardous classification, storage should be in designated chemical storage areas with appropriate containment measures. Maintain inventory records and ensure regular inspection of containers for integrity and proper labeling.

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

In case of eye contact, immediately flush with plenty of water for at least 15 minutes and seek medical attention due to eye irritation properties. For skin contact, wash thoroughly with soap and water. If inhaled, move to fresh air immediately. If ingested, do not induce vomiting and seek immediate medical attention. Always consult the safety data sheet for complete first aid procedures and contact emergency services if necessary.

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

Disposal must comply with local, national, and EU waste regulations due to its hazardous classification and aquatic toxicity. The compound should be treated as hazardous chemical waste and disposed of through licensed waste management companies. Never dispose of down drains or into the environment due to its Aquatic Acute 1 and Chronic 1 classifications. Consult local authorities for specific disposal requirements and approved facilities.

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

The compound is classified as ADR Class 9 (Miscellaneous dangerous goods), Packing Group III for transport purposes. This requires appropriate packaging, labeling, and documentation according to ADR regulations. Vehicles must carry proper transport documents, and drivers need ADR training certification. Use UN-approved packaging and ensure proper hazard labeling during transport. Follow all applicable national and international dangerous goods transport regulations.

Is (2S,3S)-1-(4-chlorophenyl)-4,4-dimethyl-2-(1,2,4-triazol-1-yl)pentan-3-ol subject to specific regulations?

The compound is subject to EU REACH and CLP regulations requiring registration, classification, and safety data sheet provision. It is not currently listed as an SVHC (Substance of Very High Concern). Due to its hazardous properties, it must be handled according to occupational safety regulations. Users must comply with chemical safety assessments, exposure scenarios, and risk management measures as specified in regulatory documentation.

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

OYSI is a European chemical distributor that can supply this specialized compound to industrial and research customers. As a professional chemical supplier, OYSI provides proper documentation, safety data sheets, and regulatory compliance support. Contact OYSI directly for availability, specifications, and technical support. Due to the specialized nature of this compound, advance ordering and specific application discussions may be required.

Services for (2S,3S)-1-(4-chlorophenyl)-4,4-dimethyl-2-(1,2,4-triazol-1-yl)pentan-3-ol

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(2S,3S)-1-(4-chlorophenyl)-4,4-dimethyl-2-(1,2,4-triazol-1-yl)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.