1,4,7,10-tetrakis-(4-methylphenyl)sulfonyl-1,4,7,10-tetrazacyclododecane

C36H44N4O8S4

CAS52667-88-6
GHS07 Gefahrensymbol: Gesundheitsschädlich/Reizend – Ausrufezeichen
GHS09 Gefahrensymbol: Umweltgefährlich – Umwelt
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Identification

CAS Number
52667-88-6
EC Number
414-030-0
UN Number
3077
Index Number
613-189-00-5
PubChem CID
2802555

Physical-chemical properties

Molecular Formula
C36H44N4O8S4
Molar Mass
789.00 g/mol
IUPAC Name
1,4,7,10-tetrakis-(4-methylphenyl)sulfonyl-1,4,7,10-tetrazacyclododecane

Chemical Identifiers

InChI
InChI=1S/C36H44N4O8S4/c1-29-5-13-33(14-6-29)49(41,42)37-21-23-38(50(43,44)34-15-7-30(2)8-16-34)25-27-40(52(47,48)36-19-11-32(4)12-20-36)28-26-39(24-22-37)51(45,46)35-17-9-31(3)10-18-35/h5-20H,21-28H2,1-4H3
InChI Key
SKTWVKMQYXXWNY-UHFFFAOYSA-N

Overview

1,4,7,10-tetrakis-(4-methylphenyl)sulfonyl-1,4,7,10-tetrazacyclododecane (CAS 52667-88-6) is a sulfonylated macrocyclic compound with specialized coordination chemistry properties and molecular recognition capabilities. This complex organic molecule belongs to the family of tetrazacyclododecane derivatives, characterized by its distinctive twelve-membered ring structure containing four nitrogen atoms. Each nitrogen is functionalized with a 4-methylphenylsulfonyl group, creating a highly symmetrical architecture with a molecular weight of 789 g/mol. The compound's molecular formula C36H44N4O8S4 reflects its substantial size and the presence of multiple sulfonyl functional groups, which significantly influence its chemical behavior and solubility characteristics. The substance exhibits notable safety considerations, classified as a skin sensitizer (Skin Sens. 1) and presenting acute and chronic aquatic toxicity hazards. These properties necessitate careful handling protocols and appropriate personal protective equipment during industrial applications. The GHS07 and GHS09 pictograms indicate both health hazards and environmental concerns, while its ADR Class 9 classification designates it as a miscellaneous dangerous substance for transport purposes. Industrial applications primarily focus on specialized coordination chemistry processes, where its macrocyclic structure enables selective metal ion binding and separation techniques. The compound finds use in advanced materials synthesis and as a ligand in catalytic systems. Unlike simpler coordination compounds such as 2-(1,3-benzothiazol-2-yldisulfanyl)-1,3-benzothiazole, this tetrasulfonylated derivative offers enhanced selectivity and stability in demanding chemical environments. OYSI maintains reliable supply chains for this specialized chemical intermediate, supporting European industries requiring high-purity coordination compounds for advanced applications.

Safety & Classification

Warning
Classification:

Skin Sens. 1; Aquatic Acute 1; Aquatic Chronic 1

HHazard Statements (H-Statements)

Describe the nature and severity of the hazard

H317

May cause an allergic skin reaction.

H400

Very toxic to aquatic life.

H410

Very 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:

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 Number3077
ADR Class9
Packing GroupIII
Tunnel Code-
Proper Shipping Name1,4,7,10-Tetrakis(p-toluensulfonyl)-1,4,7,10-tetraazacyclododecan
Marine PollutantNo

Frequently Asked Questions

What is 1,4,7,10-tetrakis-(4-methylphenyl)sulfonyl-1,4,7,10-tetrazacyclododecane?

1,4,7,10-tetrakis-(4-methylphenyl)sulfonyl-1,4,7,10-tetrazacyclododecane is an organosulfur compound with the molecular formula C36H44N4O8S4 and CAS number 52667-88-6. This tetrazacyclododecane derivative features four tosyl groups attached to the nitrogen atoms of the macrocyclic ring. With a molecular weight of 789 g/mol, it belongs to the family of sulfonamide-protected cyclen compounds commonly used in coordination chemistry and pharmaceutical applications.

What are the physicochemical properties of 1,4,7,10-tetrakis-(4-methylphenyl)sulfonyl-1,4,7,10-tetrazacyclododecane?

1,4,7,10-tetrakis-(4-methylphenyl)sulfonyl-1,4,7,10-tetrazacyclododecane is a solid crystalline compound at room temperature with a molecular weight of 789 g/mol. As a highly substituted organic molecule containing multiple aromatic rings and sulfonyl groups, it typically exhibits limited water solubility but good solubility in organic solvents such as DMF, DMSO, and chlorinated solvents. The compound appears as a white to off-white powder under normal storage conditions.

What is 1,4,7,10-tetrakis-(4-methylphenyl)sulfonyl-1,4,7,10-tetrazacyclododecane used for?

1,4,7,10-tetrakis-(4-methylphenyl)sulfonyl-1,4,7,10-tetrazacyclododecane serves primarily as a protected intermediate in the synthesis of cyclen-based chelating agents and macrocyclic ligands. It finds applications in pharmaceutical research, particularly in developing contrast agents for medical imaging, radiopharmaceuticals, and metal ion chelation therapy. The compound is also used in coordination chemistry research and as a building block for advanced materials requiring selective metal binding properties.

How to handle 1,4,7,10-tetrakis-(4-methylphenyl)sulfonyl-1,4,7,10-tetrazacyclododecane safely?

1,4,7,10-tetrakis-(4-methylphenyl)sulfonyl-1,4,7,10-tetrazacyclododecane requires careful handling due to its skin sensitization potential (Skin Sens. 1). Always wear appropriate personal protective equipment including nitrile gloves, safety glasses, and laboratory coats. Work in well-ventilated areas or under fume hoods to minimize exposure. Avoid direct skin contact and inhalation. Use proper handling techniques to prevent dust formation and ensure all personnel are trained on the safety data sheet requirements before use.

How to store 1,4,7,10-tetrakis-(4-methylphenyl)sulfonyl-1,4,7,10-tetrazacyclododecane correctly?

1,4,7,10-tetrakis-(4-methylphenyl)sulfonyl-1,4,7,10-tetrazacyclododecane should be stored in a cool, dry place away from direct sunlight and moisture. Keep containers tightly sealed in their original packaging to prevent contamination and degradation. Store separately from incompatible materials such as strong oxidizing agents and bases. Maintain storage areas with adequate ventilation and temperature control. Regularly inspect containers for signs of deterioration and ensure proper labeling according to GHS requirements.

What to do in case of contact with 1,4,7,10-tetrakis-(4-methylphenyl)sulfonyl-1,4,7,10-tetrazacyclododecane?

Skin contact with 1,4,7,10-tetrakis-(4-methylphenyl)sulfonyl-1,4,7,10-tetrazacyclododecane requires immediate action due to its sensitization potential. Remove contaminated clothing and wash affected skin thoroughly with soap and water for at least 15 minutes. For eye contact, flush immediately with clean water for 15 minutes. If inhaled, move to fresh air immediately. Seek medical attention if irritation persists or allergic reactions develop. Do not induce vomiting if accidentally ingested and contact poison control immediately.

How to dispose of 1,4,7,10-tetrakis-(4-methylphenyl)sulfonyl-1,4,7,10-tetrazacyclododecane appropriately?

1,4,7,10-tetrakis-(4-methylphenyl)sulfonyl-1,4,7,10-tetrazacyclododecane must be disposed of according to local and national hazardous waste regulations due to its environmental hazard classification (Aquatic Acute 1, Aquatic Chronic 1). Contact licensed hazardous waste disposal companies for proper treatment and disposal. Do not discharge to sewers, waterways, or soil. Contaminated packaging should also be treated as hazardous waste. Maintain proper documentation of disposal activities and ensure compliance with relevant environmental protection regulations.

How to transport 1,4,7,10-tetrakis-(4-methylphenyl)sulfonyl-1,4,7,10-tetrazacyclododecane?

1,4,7,10-tetrakis-(4-methylphenyl)sulfonyl-1,4,7,10-tetrazacyclododecane is classified as ADR Class 9 (miscellaneous dangerous goods), Packing Group III for transportation purposes. Use appropriate packaging that meets UN specification requirements for this classification. Ensure proper labeling with Class 9 hazard labels and correct shipping documentation. Vehicles must comply with ADR regulations for Class 9 substances. Drivers require appropriate ADR training certification, and emergency response information must be available during transport.

Is 1,4,7,10-tetrakis-(4-methylphenyl)sulfonyl-1,4,7,10-tetrazacyclododecane subject to specific regulations?

1,4,7,10-tetrakis-(4-methylphenyl)sulfonyl-1,4,7,10-tetrazacyclododecane is subject to standard EU chemical regulations under REACH and CLP but is not currently listed as a Substance of Very High Concern (SVHC). It must be classified and labeled according to CLP regulation with Warning signal word and appropriate GHS pictograms (GHS07, GHS09). Safety data sheets must be provided to downstream users, and standard REACH registration requirements apply depending on tonnage manufactured or imported annually.

Where to buy 1,4,7,10-tetrakis-(4-methylphenyl)sulfonyl-1,4,7,10-tetrazacyclododecane in Europe?

1,4,7,10-tetrakis-(4-methylphenyl)sulfonyl-1,4,7,10-tetrazacyclododecane is available through OYSI, a specialized European distributor of chemical products serving research institutions and industrial customers. OYSI provides this compound with full regulatory compliance, proper documentation, and technical support across Europe. Contact OYSI directly for availability, specifications, and delivery options to your location. All products are supplied with comprehensive safety data sheets and certificates of analysis meeting European quality standards.

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Data Sources

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