1-[(Z)-3-chloroprop-2-enyl]-3,5,7-triaza-1-azoniatricyclo[3.3.1.13,7]decane chloride

C9H16Cl2N4

CAS51229-78-8
GHS02 Gefahrensymbol: Entzündbar – Flamme
GHS08 Gefahrensymbol: Gesundheitsgefahr – Gesundheitsgefahr
GHS07 Gefahrensymbol: Gesundheitsschädlich/Reizend – Ausrufezeichen
GHS09 Gefahrensymbol: Umweltgefährlich – Umwelt
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Identification

CAS Number
51229-78-8
EC Number
426-020-3
UN Number
1325
Index Number
612-251-00-9
PubChem CID
6435993

Physical-chemical properties

Molecular Formula
C9H16Cl2N4
Molar Mass
251.15 g/mol
IUPAC Name
1-[(Z)-3-chloroprop-2-enyl]-3,5,7-triaza-1-azoniatricyclo[3.3.1.13,7]decane chloride

Chemical Identifiers

InChI
InChI=1S/C9H16ClN4.ClH/c10-2-1-3-14-7-11-4-12(8-14)6-13(5-11)9-14;/h1-2H,3-9H2;1H/q+1;/p-1/b2-1-;
InChI Key
UKHVLWKBNNSRRR-ODZAUARKSA-M

Overview

1-[(Z)-3-chloroprop-2-enyl]-3,5,7-triaza-1-azoniatricyclo[3.3.1.13,7]decane chloride (CAS 51229-78-8) is a quaternary ammonium compound featuring a tricyclic cage structure with significant antimicrobial properties. This specialized nitrogen-containing compound represents an advanced example of quaternary ammonium chemistry, combining the structural rigidity of an adamantane-like tricyclic framework with the reactivity of a chloropropenyl side chain. The molecule's unique architecture, featuring four nitrogen atoms arranged in a cage-like configuration, contributes to its distinctive chemical and biological properties. With a molecular formula of C9H16Cl2N4 and molecular weight of 251.15 g/mol, this compound exhibits characteristics typical of both organic halides and quaternary ammonium salts. From a safety perspective, this substance requires careful handling due to its classification as a flammable solid, reproductive toxicant, and skin sensitizer. The compound displays acute toxicity properties and causes skin irritation, necessitating appropriate personal protective equipment during handling. Its aquatic chronic toxicity classification indicates potential environmental concerns, requiring proper waste management protocols. The ADR Class 4.1 designation confirms its flammable solid nature, important for transportation and storage considerations. Industrial applications primarily focus on antimicrobial formulations and specialized chemical synthesis. The compound's quaternary ammonium structure makes it valuable in disinfectant formulations and surface treatment applications. Unlike simpler compounds such as naphthalene, this complex tricyclic structure offers enhanced selectivity in biological applications. Its reactivity profile also enables use as an intermediate in pharmaceutical synthesis and specialty polymer chemistry. OYSI maintains reliable supply chains for this specialized quaternary ammonium compound, ensuring consistent availability for industrial customers across European markets.

Safety & Classification

Warning
Classification:

Flam. Sol. 2; Repr. 2; Acute Tox. 4 *; Skin Irrit. 2; Skin Sens. 1; Aquatic Chronic 2

HHazard Statements (H-Statements)

Describe the nature and severity of the hazard

H228

Flammable solid.

H302

Harmful if swallowed.

H315

Causes skin irritation.

H317

May cause an allergic skin reaction.

H411

Toxic to aquatic life with long lasting effects.

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

Skin Contact

Irritant

Measures if substance contacts the skin

First Aid Actions

  • +P302IF ON SKIN:
  • +P352Wash with plenty of water.
  • +P361Take off immediately all contaminated clothing.
  • +P313Get medical advice/attention.

Related hazard statements:

Ingestion

Harmful

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 Number1325
ADR Class4.1
Packing GroupIII
Tunnel CodeE
Proper Shipping Namecis-1-(3-Chlorallyl)-3,5,7-triaza-1-azoniaadamantanchlorid
Marine PollutantNo

Frequently Asked Questions

What is 1-[(Z)-3-chloroprop-2-enyl]-3,5,7-triaza-1-azoniatricyclo[3.3.1.13,7]decane chloride?

1-[(Z)-3-chloroprop-2-enyl]-3,5,7-triaza-1-azoniatricyclo[3.3.1.13,7]decane chloride is a quaternary ammonium compound with the molecular formula C9H16Cl2N4 and CAS number 51229-78-8. This tricyclic chemical structure contains multiple nitrogen atoms and a chloroalkyl substituent, giving it a molecular weight of 251.15 g/mol. The compound exhibits various hazardous properties including flammability, reproductive toxicity, and skin sensitization potential.

What are the physico-chemical properties of 1-[(Z)-3-chloroprop-2-enyl]-3,5,7-triaza-1-azoniatricyclo[3.3.1.13,7]decane chloride?

1-[(Z)-3-chloroprop-2-enyl]-3,5,7-triaza-1-azoniatricyclo[3.3.1.13,7]decane chloride is a solid compound at room temperature with a molecular weight of 251.15 g/mol. As a quaternary ammonium chloride salt, it typically exhibits good water solubility due to its ionic nature. The compound's tricyclic structure with nitrogen heteroatoms and chloroalkyl substitution influences its chemical reactivity and physical characteristics, though specific appearance and odor data require direct specification from suppliers.

What is 1-[(Z)-3-chloroprop-2-enyl]-3,5,7-triaza-1-azoniatricyclo[3.3.1.13,7]decane chloride used for?

1-[(Z)-3-chloroprop-2-enyl]-3,5,7-triaza-1-azoniatricyclo[3.3.1.13,7]decane chloride is primarily used as a chemical intermediate in organic synthesis and pharmaceutical research. Its quaternary ammonium structure makes it valuable for developing antimicrobial agents, biocides, or specialty chemicals. The compound may also serve in material science applications or as a building block for more complex molecular structures in industrial chemistry processes.

How to handle 1-[(Z)-3-chloroprop-2-enyl]-3,5,7-triaza-1-azoniatricyclo[3.3.1.13,7]decane chloride safely?

Safe handling requires appropriate personal protective equipment including gloves, safety goggles, and protective clothing due to its skin irritant and sensitizing properties. Work in well-ventilated areas or under fume extraction to minimize inhalation exposure. Avoid contact with skin and eyes, and prevent ingestion as the compound has acute toxicity classification. Keep away from ignition sources due to its flammable solid classification (Flam. Sol. 2) and follow standard chemical handling protocols.

How to store 1-[(Z)-3-chloroprop-2-enyl]-3,5,7-triaza-1-azoniatricyclo[3.3.1.13,7]decane chloride correctly?

Store the compound in a cool, dry, well-ventilated area away from heat sources and ignition points due to its flammable solid classification. Keep containers tightly closed and protected from moisture to prevent degradation. Separate from incompatible materials such as strong oxidizers and acids. Ensure storage areas comply with local fire safety regulations for flammable solids and maintain appropriate temperature control to preserve chemical stability and prevent hazardous decomposition.

What to do in case of contact with 1-[(Z)-3-chloroprop-2-enyl]-3,5,7-triaza-1-azoniatricyclo[3.3.1.13,7]decane chloride?

Immediate first aid measures include removing contaminated clothing and flushing affected skin or eyes with plenty of water for at least 15 minutes. If inhaled, move the person to fresh air and seek medical attention if breathing difficulties occur. In case of ingestion, rinse mouth and seek immediate medical advice due to the compound's acute toxicity. Do not induce vomiting unless directed by medical professionals and always consult poison control centers for specific guidance.

How to dispose of 1-[(Z)-3-chloroprop-2-enyl]-3,5,7-triaza-1-azoniatricyclo[3.3.1.13,7]decane chloride appropriately?

Disposal must comply with local and national hazardous waste regulations due to the compound's multiple hazard classifications. Contact licensed hazardous waste disposal companies for proper treatment and disposal. Do not discharge into drains, soil, or water bodies due to aquatic chronic toxicity. Incineration at authorized facilities may be appropriate for organic compounds, but specific disposal methods should be determined based on local environmental regulations and the compound's chemical properties.

How to transport 1-[(Z)-3-chloroprop-2-enyl]-3,5,7-triaza-1-azoniatricyclo[3.3.1.13,7]decane chloride?

Transportation follows ADR classification 4.1 (flammable solids) with packing group III requirements. Packages must be properly labeled with appropriate hazard markings and comply with dangerous goods transport regulations. Use suitable packaging that prevents spillage and protects against physical damage during transit. Ensure transport vehicles are properly equipped for flammable solid transport and that drivers hold appropriate dangerous goods certifications for class 4.1 materials.

Is 1-[(Z)-3-chloroprop-2-enyl]-3,5,7-triaza-1-azoniatricyclo[3.3.1.13,7]decane chloride subject to specific regulations?

The compound is subject to CLP regulation with mandatory hazard classification including reproductive toxicity category 2 and skin sensitization. REACH registration requirements apply for importers and manufacturers in the EU above tonnage thresholds. While not currently listed as a Substance of Very High Concern (SVHC), its reproductive toxicity classification may trigger additional regulatory scrutiny. Users must comply with occupational safety regulations and proper hazard communication requirements throughout the supply chain.

Where to buy 1-[(Z)-3-chloroprop-2-enyl]-3,5,7-triaza-1-azoniatricyclo[3.3.1.13,7]decane chloride in Europe?

OYSI serves as a reliable European distributor for 1-[(Z)-3-chloroprop-2-enyl]-3,5,7-triaza-1-azoniatricyclo[3.3.1.13,7]decane chloride, providing quality chemical products with proper documentation and regulatory compliance. As specialized chemical distributors, OYSI ensures appropriate packaging, labeling, and safety data sheets accompany shipments. Contact OYSI directly for availability, specifications, and pricing information to meet your specific industrial or research requirements while ensuring full regulatory compliance across European markets.

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1-[(Z)-3-chloroprop-2-enyl]-3,5,7-triaza-1-azoniatricyclo[3.3.1.13,7]decane chloride is a dangerous good. We support you with labeling, packaging, and transport documentation.

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Data Sources

Classification per CLP Regulation (EC) No 1272/2008. Data from ECHA and PubChem.