(2S,3S)-1-(4-chlorophenyl)-4,4-dimethyl-2-(1,2,4-triazol-1-yl)pentan-3-ol
C15H20ClN3O
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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 an organic compound featuring a triazole ring system with specific stereochemical configuration and chlorinated aromatic functionality. This specialized chemical compound belongs to the triazole family and exhibits a complex molecular structure characterized by its chiral centers at positions 2S and 3S. With a molecular formula of C15H20ClN3O and molecular weight of 293.79 g/mol, this substance demonstrates the sophisticated chemistry typical of triazole-containing compounds. The molecule incorporates a 4-chlorophenyl group, a tertiary alcohol functionality, and a 1,2,4-triazole heterocycle, making it structurally distinct from simpler aromatic compounds like 1,4-dichlorobenzene. The compound presents significant safety considerations, classified under multiple hazard categories including reproductive toxicity (Category 2), acute toxicity (Category 4), eye irritation (Category 2), and aquatic toxicity concerns. These classifications necessitate careful handling protocols and appropriate personal protective equipment. The substance carries GHS pictograms GHS08, GHS07, and GHS09, indicating health hazards, harmful effects, and environmental dangers respectively. Transportation falls under ADR Class 9 (miscellaneous dangerous substances), requiring specialized logistics considerations. Primary industrial applications typically involve pharmaceutical intermediates, agrochemical synthesis, and specialized chemical manufacturing processes where the triazole functionality provides specific biological or chemical properties. The stereochemical specificity of this compound makes it particularly valuable in asymmetric synthesis applications and chiral chemistry processes. Unlike related compounds such as 6-amino-N-methylnaphthalene-2-sulfonamide, this triazole derivative offers unique reactivity patterns due to its heterocyclic structure and specific stereochemistry. OYSI maintains availability of this technical-grade compound for qualified industrial customers requiring specialized triazole chemistry solutions.
Safety & Classification
Repr. 2; Acute Tox. 4; Acute Tox. 4; Eye Irrit. 2; 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
Inhalation
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
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 | Paclobutrazol (ISO) |
| Marine Pollutant | No |
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 an organic chemical compound with the molecular formula C15H20ClN3O and CAS number 76738-62-0. This substance has a molecular weight of 293.79 g/mol and contains a triazole ring structure combined with a chlorophenyl group. It is classified as a hazardous chemical with reproductive toxicity, acute toxicity, eye irritation properties, and aquatic toxicity characteristics.
What are the physicochemical properties of (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 chiral organic compound with specific stereochemistry indicated by the (2S,3S) configuration. The molecular structure features a tertiary alcohol group, a triazole heterocycle, and a para-chlorinated phenyl ring. As an organic molecule with mixed polar and non-polar regions, its solubility and physical state will depend on temperature and solvent conditions. Specific physical properties require detailed analytical characterization.
What is (2S,3S)-1-(4-chlorophenyl)-4,4-dimethyl-2-(1,2,4-triazol-1-yl)pentan-3-ol used for?
(2S,3S)-1-(4-chlorophenyl)-4,4-dimethyl-2-(1,2,4-triazol-1-yl)pentan-3-ol is primarily used as a chemical intermediate or research compound in pharmaceutical and chemical synthesis applications. The triazole moiety suggests potential applications in medicinal chemistry, as triazoles are common pharmacophores in drug development. Its specific stereochemistry makes it valuable for stereoselective synthesis processes. Industrial applications may include use as a building block for more complex chemical structures.
How to handle (2S,3S)-1-(4-chlorophenyl)-4,4-dimethyl-2-(1,2,4-triazol-1-yl)pentan-3-ol safely?
(2S,3S)-1-(4-chlorophenyl)-4,4-dimethyl-2-(1,2,4-triazol-1-yl)pentan-3-ol requires careful handling due to its reproductive toxicity and acute toxicity properties. Essential personal protective equipment includes chemical-resistant gloves, safety goggles, and protective clothing. Work in well-ventilated areas or under fume hoods to prevent inhalation exposure. Avoid skin and eye contact, and never eat, drink, or smoke when handling this substance. Wash hands thoroughly after use and follow good laboratory practices.
How to store (2S,3S)-1-(4-chlorophenyl)-4,4-dimethyl-2-(1,2,4-triazol-1-yl)pentan-3-ol correctly?
(2S,3S)-1-(4-chlorophenyl)-4,4-dimethyl-2-(1,2,4-triazol-1-yl)pentan-3-ol should be stored in tightly sealed containers in a cool, dry, well-ventilated area away from heat sources and incompatible materials. Keep containers protected from light and moisture to maintain chemical stability. Store separately from oxidizing agents, strong acids, and bases. Ensure storage area has appropriate containment measures for spill control and maintains proper labeling according to GHS requirements with warning pictograms.
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?
Immediate action is required following contact with (2S,3S)-1-(4-chlorophenyl)-4,4-dimethyl-2-(1,2,4-triazol-1-yl)pentan-3-ol due to its eye irritation and acute toxicity properties. For skin contact, wash immediately with plenty of water and remove contaminated clothing. In case of eye contact, rinse thoroughly with water for at least 15 minutes and remove contact lenses if present. If inhaled, move to fresh air immediately. Seek medical attention promptly, especially given the reproductive toxicity concerns.
How to dispose of (2S,3S)-1-(4-chlorophenyl)-4,4-dimethyl-2-(1,2,4-triazol-1-yl)pentan-3-ol appropriately?
(2S,3S)-1-(4-chlorophenyl)-4,4-dimethyl-2-(1,2,4-triazol-1-yl)pentan-3-ol must be disposed of as hazardous chemical waste according to local and European regulations. This substance cannot be discharged into the environment due to its aquatic toxicity classification (Aquatic Acute 1; Aquatic Chronic 1). Contact licensed hazardous waste disposal companies for proper treatment and destruction. Follow packaging and labeling requirements for hazardous waste transport, and maintain proper documentation of disposal activities.
How to transport (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 classified as ADR Class 9 (Miscellaneous dangerous goods), Packing Group III for transport purposes. This classification requires appropriate packaging, labeling, and documentation according to ADR regulations. Transport vehicles must carry proper emergency equipment and placarding. Drivers need ADR certification for dangerous goods transport. Ensure proper securing of packages and avoid transport during extreme weather conditions that could affect package integrity.
Is (2S,3S)-1-(4-chlorophenyl)-4,4-dimethyl-2-(1,2,4-triazol-1-yl)pentan-3-ol subject to specific regulations?
(2S,3S)-1-(4-chlorophenyl)-4,4-dimethyl-2-(1,2,4-triazol-1-yl)pentan-3-ol is subject to European chemical regulations including REACH registration requirements and CLP classification standards. It is not currently listed as a Substance of Very High Concern (SVHC). The substance must be handled according to its hazard classification (Repr. 2; Acute Tox. 4; Eye Irrit. 2; Aquatic toxicity) with appropriate safety data sheets and labeling. Users must comply with occupational health and environmental protection requirements.
Where to buy (2S,3S)-1-(4-chlorophenyl)-4,4-dimethyl-2-(1,2,4-triazol-1-yl)pentan-3-ol in Europe?
(2S,3S)-1-(4-chlorophenyl)-4,4-dimethyl-2-(1,2,4-triazol-1-yl)pentan-3-ol is available through OYSI, a specialized European distributor of technical chemicals and research compounds. OYSI provides this substance with proper documentation including safety data sheets, certificates of analysis, and regulatory compliance information. As an established chemical distributor, OYSI ensures proper handling, storage, and transport of hazardous chemicals while meeting European regulatory requirements for chemical supply and distribution.
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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.
Data Sources
Classification per CLP Regulation (EC) No 1272/2008. Data from ECHA and PubChem.