4-bromo-2-(4-chlorophenyl)-1-(ethoxymethyl)-5-(trifluoromethyl)pyrrole-3-carbonitrile

C15H11BrClF3N2O

CAS122453-73-0
GHS06 Gefahrensymbol: Giftig – Totenkopf mit Knochen
GHS09 Gefahrensymbol: Umweltgefährlich – Umwelt
Danger

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Identification

CAS Number
122453-73-0
UN Number
2761
Index Number
608-034-00-3
PubChem CID
91778

Physical-chemical properties

Molecular Formula
C15H11BrClF3N2O
Molar Mass
407.61 g/mol
IUPAC Name
4-bromo-2-(4-chlorophenyl)-1-(ethoxymethyl)-5-(trifluoromethyl)pyrrole-3-carbonitrile

Chemical Identifiers

InChI
InChI=1S/C15H11BrClF3N2O/c1-2-23-8-22-13(9-3-5-10(17)6-4-9)11(7-21)12(16)14(22)15(18,19)20/h3-6H,2,8H2,1H3
InChI Key
CWFOCCVIPCEQCK-UHFFFAOYSA-N

Overview

4-bromo-2-(4-chlorophenyl)-1-(ethoxymethyl)-5-(trifluoromethyl)pyrrole-3-carbonitrile (CAS 122453-73-0) is a halogenated pyrrole derivative with significant toxicological properties and aquatic environmental impact. This complex heterocyclic compound features a pyrrole ring core substituted with multiple functional groups including bromine, chlorophenyl, ethoxymethyl, trifluoromethyl, and carbonitrile moieties. With a molecular formula of C15H11BrClF3N2O and molecular weight of 407.61 g/mol, this substance represents a highly functionalized synthetic intermediate commonly utilized in pharmaceutical and agrochemical research applications. The compound exhibits significant safety concerns, classified under multiple acute toxicity categories (Acute Tox. 3 and 4) and poses substantial environmental risks to aquatic ecosystems (Aquatic Acute 1, Aquatic Chronic 1). The presence of GHS06 and GHS09 pictograms with "Danger" signal word indicates both acute toxicity and environmental hazard potential. Transportation falls under ADR Class 6.1, reflecting its toxic nature and requiring specialized handling protocols. The trifluoromethyl and carbonitrile functional groups provide unique electronic properties that make this compound valuable in medicinal chemistry applications, particularly in the development of bioactive molecules. Unlike simpler nitrile compounds such as 3-[(Z)-hex-3-enoxy]propanenitrile, this molecule's complex substitution pattern offers enhanced biological activity profiles. Industrial applications typically include pharmaceutical intermediate synthesis, agrochemical research, and specialized organic synthesis projects requiring halogenated pyrrole scaffolds. Given its specialized nature and regulatory requirements, this compound demands expert handling and comprehensive safety management throughout the supply chain. OYSI provides this technical-grade material to qualified industrial customers with appropriate safety documentation and regulatory compliance support.

Safety & Classification

Danger
Classification:

Acute Tox. 3 *; Acute Tox. 4 *; Aquatic Acute 1; Aquatic Chronic 1

HHazard Statements (H-Statements)

Describe the nature and severity of the hazard

H331

Toxic if inhaled.

H302

Harmful if swallowed.

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

Inhalation

Toxic

Measures if vapours or dust are inhaled

First Aid Actions

  • +P304IF INHALED:
  • +P340Remove person to fresh air and keep comfortable for breathing.
  • +P311Call a POISON CENTER/doctor.

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 Number2761
ADR Class6.1
Packing GroupIII
Tunnel CodeE
Proper Shipping NameChlorfenapyr (ISO)
Marine PollutantNo

Frequently Asked Questions

What is 4-bromo-2-(4-chlorophenyl)-1-(ethoxymethyl)-5-(trifluoromethyl)pyrrole-3-carbonitrile?

4-bromo-2-(4-chlorophenyl)-1-(ethoxymethyl)-5-(trifluoromethyl)pyrrole-3-carbonitrile is a complex halogenated pyrrole derivative with molecular formula C15H11BrClF3N2O and molecular weight 407.61 g/mol. This synthetic organic compound contains multiple functional groups including bromine, chlorine, trifluoromethyl, ethoxymethyl, and nitrile substituents. It is classified as a hazardous substance with acute toxicity properties and environmental concerns, bearing CAS number 122453-73-0.

What are the physicochemical properties of 4-bromo-2-(4-chlorophenyl)-1-(ethoxymethyl)-5-(trifluoromethyl)pyrrole-3-carbonitrile?

4-bromo-2-(4-chlorophenyl)-1-(ethoxymethyl)-5-(trifluoromethyl)pyrrole-3-carbonitrile is a solid organic compound at room temperature with a molecular weight of 407.61 g/mol. The presence of multiple halogen atoms (bromine, chlorine, fluorine) and the trifluoromethyl group suggests limited water solubility but good solubility in organic solvents. The compound's stability and specific physical properties like melting point, boiling point, and density would require detailed analytical characterization.

What is 4-bromo-2-(4-chlorophenyl)-1-(ethoxymethyl)-5-(trifluoromethyl)pyrrole-3-carbonitrile used for?

4-bromo-2-(4-chlorophenyl)-1-(ethoxymethyl)-5-(trifluoromethyl)pyrrole-3-carbonitrile is primarily used as an intermediate in pharmaceutical and agrochemical synthesis. Its complex structure with multiple functional groups makes it valuable for developing bioactive compounds, particularly in pesticide formulations and pharmaceutical research. The compound serves as a building block in organic synthesis where specific halogenated pyrrole derivatives are required for further chemical transformations.

How to handle 4-bromo-2-(4-chlorophenyl)-1-(ethoxymethyl)-5-(trifluoromethyl)pyrrole-3-carbonitrile safely?

Safe handling requires appropriate personal protective equipment including chemical-resistant gloves, safety goggles, and protective clothing due to its Acute Tox. 3 and 4 classifications. Work in well-ventilated areas or under fume hoods to prevent inhalation exposure. Avoid skin and eye contact, and prevent environmental release due to its aquatic toxicity. Always follow the safety data sheet guidelines and ensure proper training before handling this substance with GHS06 and GHS09 pictograms.

How to store 4-bromo-2-(4-chlorophenyl)-1-(ethoxymethyl)-5-(trifluoromethyl)pyrrole-3-carbonitrile correctly?

Store 4-bromo-2-(4-chlorophenyl)-1-(ethoxymethyl)-5-(trifluoromethyl)pyrrole-3-carbonitrile in a cool, dry, well-ventilated area away from heat sources and incompatible materials. Use tightly sealed containers to prevent moisture exposure and environmental contamination. Given its aquatic toxicity classification, implement secondary containment measures to prevent environmental release. Storage areas should be equipped with appropriate fire suppression systems and restricted to authorized personnel only.

What to do in case of contact with 4-bromo-2-(4-chlorophenyl)-1-(ethoxymethyl)-5-(trifluoromethyl)pyrrole-3-carbonitrile?

In case of skin contact, immediately remove contaminated clothing and flush affected area with plenty of water for at least 15 minutes. For eye contact, rinse immediately with water for at least 15 minutes and seek medical attention. If inhaled, move to fresh air immediately. If ingested, do not induce vomiting and seek immediate medical attention. Given the acute toxicity classification, always contact emergency services and poison control centers when exposure occurs.

How to dispose of 4-bromo-2-(4-chlorophenyl)-1-(ethoxymethyl)-5-(trifluoromethyl)pyrrole-3-carbonitrile appropriately?

Disposal must comply with local, national, and international regulations for hazardous waste due to its acute toxicity and environmental hazard classifications. The compound should be disposed of through licensed hazardous waste contractors who can handle toxic and environmentally harmful substances. Incineration at high temperatures in authorized facilities may be suitable, but never dispose of in regular waste streams or sewers due to aquatic toxicity concerns.

How to transport 4-bromo-2-(4-chlorophenyl)-1-(ethoxymethyl)-5-(trifluoromethyl)pyrrole-3-carbonitrile?

Transportation falls under ADR Class 6.1 (toxic substances), Packing Group III, requiring appropriate hazardous goods documentation and packaging. Use UN-certified packaging suitable for toxic substances and ensure proper labeling with GHS06 and GHS09 pictograms. Transport vehicles must comply with ADR requirements including proper placarding, emergency equipment, and driver certification. Shipping documentation must include proper shipping names, hazard classes, and emergency response information.

Is 4-bromo-2-(4-chlorophenyl)-1-(ethoxymethyl)-5-(trifluoromethyl)pyrrole-3-carbonitrile subject to specific regulations?

The compound is subject to REACH regulation requiring registration for manufacture or import above one tonne per year in the EU. CLP classification applies with mandatory hazard communication including GHS pictograms and safety data sheets. While not currently listed as SVHC, its acute toxicity and environmental hazard properties require compliance with various chemical safety regulations, occupational health standards, and environmental protection laws across different jurisdictions.

Where to buy 4-bromo-2-(4-chlorophenyl)-1-(ethoxymethyl)-5-(trifluoromethyl)pyrrole-3-carbonitrile in Europe?

OYSI serves as a reliable European distributor for 4-bromo-2-(4-chlorophenyl)-1-(ethoxymethyl)-5-(trifluoromethyl)pyrrole-3-carbonitrile, providing comprehensive technical support and regulatory compliance assistance. As a specialized chemical distributor, OYSI ensures proper handling, documentation, and delivery of this hazardous substance to qualified industrial users. Contact OYSI directly for availability, technical specifications, safety data sheets, and regulatory compliance documentation required for your specific application.

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4-bromo-2-(4-chlorophenyl)-1-(ethoxymethyl)-5-(trifluoromethyl)pyrrole-3-carbonitrile 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.