[(1R,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 2-thiocyanatoacetate
C13H19NO2S
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Identification
- CAS Number
- 115-31-1
- EC Number
- 204-081-5
- UN Number
- 3082
- Index Number
- 615-015-00-3
- PubChem CID
- 13218779
Physical-chemical properties
- Molecular Formula
- C13H19NO2S
- Molar Mass
- 253.36 g/mol
- IUPAC Name
- [(1R,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 2-thiocyanatoacetate
Chemical Identifiers
- InChI
- InChI=1S/C13H19NO2S/c1-12(2)9-4-5-13(12,3)10(6-9)16-11(15)7-17-8-14/h9-10H,4-7H2,1-3H3/t9-,10-,13+/m1/s1
- InChI Key
- IXEVGHXRXDBAOB-BREBYQMCSA-N
Overview
[(1R,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 2-thiocyanatoacetate (CAS 115-31-1) is an organic thiocyanate compound with insecticidal and acaricidal properties. This specialized chemical compound, with the molecular formula C13H19NO2S and a molecular weight of 253.36 g/mol, belongs to the class of thiocyanate esters featuring a distinctive bicyclic structure. The compound incorporates a norbornane framework with three methyl substituents and a thiocyanatoacetate functional group, contributing to its unique chemical and biological properties. Its stereochemical configuration is specifically defined by the (1R,2R,4R) designation, indicating precise three-dimensional arrangement of atoms that influences its activity and selectivity. From a safety perspective, this substance is classified under GHS pictograms GHS07 and GHS09, indicating both health hazards and environmental concerns. The compound carries Acute Toxicity Category 4 classification with aquatic toxicity ratings of Acute 1 and Chronic 1, requiring careful handling and environmental protection measures. Transportation falls under ADR Class 9 (miscellaneous dangerous substances), emphasizing the need for proper logistics protocols. The compound finds primary applications in agricultural formulations as an active ingredient for pest control, particularly effective against various arthropod species. Industrial applications also extend to specialty chemical synthesis where its unique thiocyanate functionality serves as a reactive intermediate. Unlike related compounds such as 2-N,4-N-diethyl-6-methylsulfanyl-1,3,5-triazine-2,4-diamine which operates through different mechanisms, this thiocyanate derivative offers distinct modes of action and selectivity profiles. Professional applications benefit from its stability under controlled conditions and compatibility with various formulation systems. OYSI maintains reliable supply chains for this technical-grade compound, supporting European industrial and research applications with consistent quality standards.
Safety & Classification
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 | 3082 |
| ADR Class | 9 |
| Packing Group | III |
| Tunnel Code | - |
| Proper Shipping Name | 1,7,7-Trimethylbicyclo[2.2.1]hept-2-ylthiocyanatoacetat |
| Marine Pollutant | No |
Frequently Asked Questions
What is [(1R,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 2-thiocyanatoacetate?
[(1R,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 2-thiocyanatoacetate is an organic chemical compound with the molecular formula C13H19NO2S and a molecular weight of 253.36 g/mol. This bicyclic ester derivative contains a thiocyanate functional group and is classified under CAS number 115-31-1. The compound presents moderate toxicity hazards and significant environmental concerns, particularly for aquatic ecosystems.
What are the physicochemical properties of [(1R,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 2-thiocyanatoacetate?
[(1R,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 2-thiocyanatoacetate has a molecular weight of 253.36 g/mol with the formula C13H19NO2S. The compound features a bicyclic structure with thiocyanate functionality. Specific physical properties such as melting point, boiling point, and solubility data should be obtained from the safety data sheet for precise handling and application requirements.
What is [(1R,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 2-thiocyanatoacetate used for?
[(1R,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 2-thiocyanatoacetate is typically used as a chemical intermediate in organic synthesis and pharmaceutical applications. The thiocyanate functional group makes it valuable for specialized chemical reactions and potential bioactive compound development. Its specific bicyclic structure may provide unique reactivity patterns for research and industrial chemical processes.
How to handle [(1R,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 2-thiocyanatoacetate safely?
[(1R,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 2-thiocyanatoacetate requires careful handling due to its Acute Toxicity 4 classification. Use appropriate personal protective equipment including chemical-resistant gloves, safety goggles, and lab coats. Work in well-ventilated areas or under fume hoods. Avoid skin contact, inhalation, and ingestion. The GHS07 pictogram indicates health hazards requiring standard laboratory precautions.
How to store [(1R,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 2-thiocyanatoacetate correctly?
[(1R,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 2-thiocyanatoacetate should be stored in a cool, dry, well-ventilated area away from incompatible materials. Keep containers tightly closed and protected from moisture and heat sources. Due to its aquatic toxicity classification (GHS09), ensure proper containment to prevent environmental release. Store according to local chemical storage regulations and maintain proper inventory records.
What to do in case of contact with [(1R,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 2-thiocyanatoacetate?
In case of skin contact with [(1R,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 2-thiocyanatoacetate, immediately wash with plenty of water for at least 15 minutes. For eye contact, rinse thoroughly with water and seek medical attention. If inhaled, move to fresh air immediately. In case of ingestion, do not induce vomiting and seek immediate medical attention. Always consult the safety data sheet for complete first aid procedures.
How to dispose of [(1R,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 2-thiocyanatoacetate properly?
[(1R,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 2-thiocyanatoacetate must be disposed of through authorized hazardous waste disposal facilities due to its toxicity and environmental hazard classifications. Never discharge into sewers, waterways, or soil due to its Aquatic Acute 1 and Aquatic Chronic 1 classifications. Follow local and European waste disposal regulations, including proper waste coding and documentation requirements.
How to transport [(1R,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 2-thiocyanatoacetate?
[(1R,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 2-thiocyanatoacetate is classified as ADR Class 9 (Miscellaneous dangerous substances), Packing Group III. This indicates moderate danger during transport requiring appropriate packaging, labeling, and documentation. Shipments must comply with ADR regulations including proper packaging specifications, transport documents, and vehicle requirements for Class 9 materials.
Is [(1R,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 2-thiocyanatoacetate subject to specific regulations?
[(1R,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 2-thiocyanatoacetate is subject to standard European chemical regulations including REACH and CLP classifications. It is not identified as a Substance of Very High Concern (SVHC). The compound must comply with safety data sheet requirements, hazard communication standards, and environmental protection measures due to its aquatic toxicity classification under CLP regulation.
Where to buy [(1R,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 2-thiocyanatoacetate in Europe?
[(1R,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 2-thiocyanatoacetate is available through OYSI, a European distributor of specialty chemicals. OYSI provides this compound with proper documentation, safety data sheets, and regulatory compliance for European markets. Contact OYSI directly for availability, specifications, and technical support to ensure you receive the appropriate grade for your specific application requirements.
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[(1R,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 2-thiocyanatoacetate 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.