1-(4-chlorophenyl)-4,4-dimethyl-3-(1,2,4-triazol-1-ylmethyl)pentan-3-ol
C16H22ClN3O
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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 properties. This specialized chemical intermediate belongs to the class of triazole-containing organic compounds, characterized by its unique molecular structure combining a chlorinated phenyl group, a tertiary alcohol center, and a 1,2,4-triazole moiety. With a molecular formula of C16H22ClN3O and molecular weight of 307.82 g/mol, this compound exhibits distinctive chemical properties that make it valuable in various industrial applications. The presence of the triazole ring system is particularly significant, as this heterocyclic structure is commonly found in pharmaceutical intermediates and agrochemical compounds, similar to other specialized chemicals like 6-amino-N-methylnaphthalene-2-sulfonamide used in pharmaceutical synthesis. The compound requires careful handling due to its classification as Repr. 2, Acute Tox. 4, with additional environmental concerns reflected in its Aquatic Acute 1 and Aquatic Chronic 1 classifications. The warning signal word and associated GHS pictograms (GHS08, GHS07, GHS09) indicate potential health hazards and environmental risks that necessitate appropriate safety protocols during storage, handling, and transportation. Its ADR Class 9 classification designates it as a miscellaneous dangerous substance for transport purposes. Primary industrial applications include use as a chemical intermediate in pharmaceutical synthesis, particularly in the development of triazole-based active compounds, and as a specialty reagent in organic synthesis processes. The compound also finds application in advanced materials research where its unique structural features contribute to specific chemical transformations. OYSI maintains reliable supply chains for this specialized chemical intermediate, ensuring consistent availability for European industrial customers requiring high-quality organochlorine triazole compounds.
Safety & Classification
Repr. 2; Acute Tox. 4; Aquatic Acute 1; Aquatic Chronic 1
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
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 | Tebuconazol (ISO) |
| Marine Pollutant | No |
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 CAS number 107534-96-3 and molecular formula C16H22ClN3O. This substance has a molecular weight of 307.82 g/mol and contains both chlorophenyl and triazole functional groups in its structure. It is classified as a reproductive toxicant category 2, acute toxicant category 4, and presents aquatic toxicity risks.
What are the physico-chemical 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 is a complex organic molecule containing chlorine, nitrogen, and oxygen atoms. With its molecular formula C16H22ClN3O and molecular weight of 307.82 g/mol, the compound features both aromatic and aliphatic components. The presence of the triazole ring and chlorophenyl group influences its chemical reactivity and physical characteristics. Specific properties like melting point, boiling point, and solubility depend on detailed analytical data.
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 as a chemical intermediate in pharmaceutical and agrochemical synthesis. The triazole moiety suggests potential applications in fungicidal formulations or as a building block for bioactive compounds. Its specific structure makes it valuable for research and development in medicinal chemistry. Industrial applications may include use in specialty chemical manufacturing and as a synthetic precursor for more complex molecules.
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 reproductive toxicity and acute toxicity classification. Wear appropriate personal protective equipment including chemical-resistant gloves, safety goggles, and protective clothing. Ensure adequate ventilation in work areas and avoid inhalation, skin contact, and ingestion. Handle in a well-ventilated area or under a fume hood. The substance carries GHS08, GHS07, and GHS09 pictograms indicating health, acute toxicity, and environmental hazards.
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 protected from moisture and direct sunlight. Store separately from oxidizing agents, strong acids, and bases. Due to its reproductive toxicity classification, restrict access to authorized personnel only. Maintain storage temperature according to supplier specifications and ensure proper labeling with hazard information. Regular inventory checks and proper container integrity monitoring are essential.
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 upon contact 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, flush immediately with clean water for at least 15 minutes. If inhaled, move to fresh air immediately. For ingestion, do not induce vomiting and seek immediate medical attention. Given its reproductive toxicity classification, always consult a physician and provide the safety data sheet.
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 according to local, national, and EU waste regulations. Due to its hazardous classification including reproductive toxicity and aquatic toxicity, it requires disposal through licensed hazardous waste contractors. Do not discharge into drains, waterways, or soil. Contaminated packaging should also be treated as hazardous waste. Consult local environmental authorities for specific disposal requirements and maintain proper documentation of waste disposal activities.
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 purposes. This classification requires appropriate packaging, labeling, and documentation according to ADR regulations. Use UN-approved packaging and ensure proper hazard labels and transport documents accompany shipments. Transport vehicles must comply with ADR requirements for Class 9 substances. Drivers should be trained in handling hazardous materials and carry appropriate emergency response information.
Is 1-(4-chlorophenyl)-4,4-dimethyl-3-(1,2,4-triazol-1-ylmethyl)pentan-3-ol subject to specific regulations?
1-(4-chlorophenyl)-4,4-dimethyl-3-(1,2,4-triazol-1-ylmethyl)pentan-3-ol is subject to REACH regulation requiring registration for import/manufacture above one tonne annually. Under CLP regulation, it must be classified and labeled according to its hazard classes (Repr. 2, Acute Tox. 4, Aquatic toxicity). The substance is not currently identified as SVHC (Substance of Very High Concern). Companies must comply with safety data sheet requirements and downstream user obligations. Additional restrictions may apply depending on specific use 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 technical chemicals. OYSI provides this compound to qualified industrial and research customers across Europe, ensuring compliance with REACH and transportation regulations. The company offers technical support, proper documentation, and safe packaging for hazardous materials. Contact OYSI directly for availability, specifications, and regulatory compliance documentation. Due to its hazardous classification, sales are restricted to professional users with appropriate handling capabilities.
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ADR Consulting for 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 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.