1-hydroxybenzotriazole;hydrate
C6H7N3O2
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Identification
- CAS Number
- 123333-53-9
- EC Number
- 219-989-7
- UN Number
- 3474
- Index Number
- 613-285-00-7
- PubChem CID
- 2796029
Physical-chemical properties
- Molecular Formula
- C6H7N3O2
- Molar Mass
- 153.14 g/mol
- IUPAC Name
- 1-hydroxybenzotriazole;hydrate
Chemical Identifiers
- InChI
- InChI=1S/C6H5N3O.H2O/c10-9-6-4-2-1-3-5(6)7-8-9;/h1-4,10H;1H2
- InChI Key
- PJUPKRYGDFTMTM-UHFFFAOYSA-N
Overview
1-hydroxybenzotriazole hydrate (CAS 123333-53-9) is a benzotriazole derivative coupling agent with explosive properties and peptide synthesis applications. This specialized chemical compound, also identified by EC number 219-989-7, represents an important class of benzotriazole-based reagents widely utilized in organic synthesis and pharmaceutical manufacturing. With a molecular formula of C6H7N3O2 and molecular weight of 153.14 g/mol, 1-hydroxybenzotriazole hydrate serves as a crucial coupling agent and activating reagent in peptide chemistry applications. The compound exhibits significant safety considerations due to its explosive classification (Expl. 1.3) and requires careful handling protocols. The GHS01 pictogram indicates explosive hazard potential, while the ADR class 4.1 classification identifies it as a flammable solid requiring specialized transportation procedures. These safety characteristics distinguish it from related compounds such as 4-nitrosophenol, which presents different hazard profiles despite structural similarities. Primary industrial applications include peptide synthesis where it functions as an efficient coupling agent, pharmaceutical intermediate manufacturing, and specialized organic synthesis reactions. The compound's effectiveness in activating carboxyl groups makes it particularly valuable in pharmaceutical research and development processes. Its hydrated form provides enhanced stability compared to anhydrous variants while maintaining reactivity for synthetic applications. Like other benzotriazole derivatives in chemical synthesis, 1-hydroxybenzotriazole hydrate requires expert handling and appropriate safety infrastructure. The compound's explosive properties necessitate compliance with strict storage, handling, and transportation regulations across European markets. OYSI maintains availability of 1-hydroxybenzotriazole hydrate for qualified industrial customers requiring specialized coupling agents for pharmaceutical and chemical synthesis applications.
Safety & Classification
Expl. 1.3
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
Transport (ADR)
| UN Number | 3474 |
| ADR Class | 4.1 |
| Packing Group | I |
| Tunnel Code | B |
| Proper Shipping Name | 1-Hydroxybenzotriazol-Monohydrat |
| Marine Pollutant | No |
Frequently Asked Questions
What is 1-hydroxybenzotriazole hydrate?
1-hydroxybenzotriazole hydrate is an organic chemical compound with the molecular formula C6H7N3O2 and CAS number 123333-53-9. This substance belongs to the benzotriazole family and exists as a hydrated form, meaning it contains water molecules in its crystal structure. With a molecular weight of 153.14 g/mol, it is classified as an explosive substance (Expl. 1.3) requiring careful handling and storage procedures.
What are the physicochemical properties of 1-hydroxybenzotriazole hydrate?
1-hydroxybenzotriazole hydrate is a crystalline solid compound that typically appears as white to off-white crystals or powder. The substance contains water molecules in its crystal lattice structure, which affects its stability and handling characteristics. It is generally soluble in polar solvents and exhibits explosive properties under certain conditions, requiring appropriate safety measures during handling and storage.
What is 1-hydroxybenzotriazole hydrate used for?
1-hydroxybenzotriazole hydrate is primarily used as a coupling reagent in peptide synthesis and pharmaceutical manufacturing. It serves as an activating agent in the formation of amide bonds during chemical synthesis processes. The compound is also utilized in organic chemistry research laboratories for various synthetic applications and as an intermediate in the production of specialty chemicals and pharmaceutical compounds.
How to handle 1-hydroxybenzotriazole hydrate safely?
1-hydroxybenzotriazole hydrate requires extreme caution during handling due to its explosive classification (Expl. 1.3). Personnel must wear appropriate personal protective equipment including safety glasses, protective gloves, and lab coats. Work should be conducted in well-ventilated areas or fume hoods, avoiding friction, shock, and heat sources. Only trained personnel should handle this material, and emergency procedures must be readily available.
How to store 1-hydroxybenzotriazole hydrate correctly?
1-hydroxybenzotriazole hydrate must be stored in a cool, dry place away from heat sources, direct sunlight, and ignition sources due to its explosive properties. The storage area should be well-ventilated and separated from incompatible materials such as strong oxidizers and reducing agents. Containers must be kept tightly closed and properly labeled, with storage limited to minimum quantities required for operations.
What to do in case of contact with 1-hydroxybenzotriazole hydrate?
In case of skin contact with 1-hydroxybenzotriazole hydrate, immediately remove contaminated clothing and wash the affected area thoroughly with soap and water for at least 15 minutes. For eye contact, rinse immediately with plenty of clean water for at least 15 minutes and seek medical attention. If inhaled, move the person to fresh air and seek medical advice. Always consult safety data sheets for specific first aid measures.
How to dispose of 1-hydroxybenzotriazole hydrate properly?
1-hydroxybenzotriazole hydrate must be disposed of according to local and national hazardous waste regulations due to its explosive classification. The substance cannot be disposed of in regular waste streams and requires specialized handling by licensed waste disposal companies. Containers must be properly labeled and documented for traceability. Consult local authorities and waste management professionals for specific disposal requirements in your region.
How to transport 1-hydroxybenzotriazole hydrate?
1-hydroxybenzotriazole hydrate is classified under ADR as Class 4.1 (Flammable solids), Packing Group I, indicating high danger level during transport. Special packaging requirements and documentation must be followed, including proper labeling with GHS01 pictogram and "Danger" signal word. Only authorized carriers with appropriate training and equipment should handle transportation, and all ADR regulations for dangerous goods must be strictly observed.
Is 1-hydroxybenzotriazole hydrate subject to special regulations?
1-hydroxybenzotriazole hydrate is subject to CLP regulation due to its explosive classification and must be labeled with appropriate hazard pictograms and safety information. While not currently listed as a SVHC (Substance of Very High Concern), it falls under REACH regulation requirements for registration and safety data sheet provision. Transportation is regulated under ADR as a dangerous good, requiring compliance with specific packaging and documentation requirements.
Where to buy 1-hydroxybenzotriazole hydrate in Europe?
1-hydroxybenzotriazole hydrate is available through OYSI, a specialized European distributor of technical chemicals. As an experienced chemical supplier, OYSI can provide this explosive substance with proper documentation, safety data sheets, and compliance with European regulations. Contact OYSI directly for availability, specifications, and ordering information, ensuring your facility meets the necessary safety and regulatory requirements for handling this material.
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Data Sources
Classification per CLP Regulation (EC) No 1272/2008. Data from ECHA and PubChem.