[(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 selective biocidal properties and moderate aquatic toxicity. This specialized chemical compound, with the molecular formula C13H19NO2S and a molecular weight of 253.36 g/mol, represents an important class of thiocyanate esters used in various industrial applications. The molecule features a distinctive bicyclic structure based on the trimethyl-bicyclo[2.2.1]heptyl framework, commonly known as the bornyl skeleton, which provides structural stability and influences its biological activity profile. The compound is classified under GHS as Acute Tox. 4 with significant environmental concerns, bearing both Aquatic Acute 1 and Aquatic Chronic 1 classifications. This environmental profile requires careful handling and disposal protocols, reflected in its Warning signal word and associated GHS07 and GHS09 pictograms. Transportation falls under ADR Class 9, indicating its classification as a miscellaneous dangerous substance. From a technical perspective, this thiocyanate ester exhibits selective bioactivity that makes it valuable in pest control formulations and antimicrobial applications. Unlike broader-spectrum compounds such as 2-N,4-N-diethyl-6-methylsulfanyl-1,3,5-triazine-2,4-diamine, this molecule offers more targeted activity profiles. Industrial applications primarily include use as an active ingredient in insecticide formulations, wood preservation treatments, and specialized antimicrobial products where controlled release and environmental persistence characteristics are desired. The compound's bicyclic structure provides enhanced stability compared to simpler thiocyanate compounds, while the ester linkage allows for controlled hydrolysis under specific conditions. This combination makes it particularly suitable for applications requiring sustained activity over extended periods. OYSI maintains reliable supply chains for this specialized chemical compound, ensuring consistent availability for qualified industrial customers across European markets.
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 CAS number 115-31-1 and molecular formula C13H19NO2S. This substance has a molecular weight of 253.36 g/mol and features a bicyclic structure derived from bornyl alcohol combined with thiocyanatoacetic acid. It is classified as moderately hazardous with acute toxicity and environmental concerns.
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 is a solid organic compound at room temperature with a molecular weight of 253.36 g/mol. The substance contains both hydrophobic bicyclic components and polar thiocyanate groups, affecting its solubility characteristics. Its specific physical properties such as melting point, boiling point, and exact solubility data should be verified through technical documentation for precise handling 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 primarily used as a chemical intermediate in organic synthesis and pharmaceutical applications. Its unique bicyclic structure and thiocyanate functionality make it valuable for specialized chemical transformations. The compound may also find applications in research and development processes where specific stereochemical configurations are required for synthetic pathways.
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 Tox. 4 classification. Wear appropriate personal protective equipment including safety glasses, gloves, and protective clothing. Work in well-ventilated areas or under fume hoods to avoid inhalation. Prevent skin and eye contact, and avoid release to the environment due to its aquatic toxicity classification.
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 heat sources and incompatible materials. Keep containers tightly closed and properly labeled. Store away from oxidizing agents and bases due to the thiocyanate group's reactivity. Implement secondary containment measures to prevent environmental release given its aquatic toxicity classification.
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 and soap. For eye contact, flush thoroughly with water for at least 15 minutes. If inhaled, move to fresh air immediately. If swallowed, do not induce vomiting and seek immediate medical attention. Remove contaminated clothing and wash before reuse. Always consult the safety data sheet for complete emergency procedures.
How to dispose of [(1R,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 2-thiocyanatoacetate appropriately?
[(1R,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 2-thiocyanatoacetate must be disposed of through licensed hazardous waste disposal facilities due to its toxicity classification. Do not discharge to sewers, waterways, or soil due to its aquatic toxicity. Collect waste in appropriate containers, properly label, and arrange disposal through authorized chemical waste management companies in compliance with local and European waste regulations including the Basel Convention.
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 Goods), Packing Group III. This classification requires appropriate packaging, labeling, and documentation for road transport. Use UN-approved packaging and ensure proper hazard labels are affixed. Transport documentation must include the correct shipping name, UN number, and hazard class information according to ADR regulations.
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 REACH registration requirements and CLP classification in Europe. It is not currently listed as a Substance of Very High Concern (SVHC). The substance must be handled according to its GHS classification with appropriate warning labels (GHS07, GHS09) and safety precautions for acute toxicity and environmental hazards.
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-bicycbo[2.2.1]heptanyl] 2-thiocyanatoacetate is available through OYSI, a specialized European distributor of technical chemicals. OYSI provides this compound with full regulatory compliance including safety data sheets and REACH documentation. As an established chemical distributor, OYSI ensures proper handling, packaging, and delivery throughout Europe while maintaining the required quality standards and regulatory compliance for this specialized chemical intermediate.
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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.