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 high toxicity and environmental persistence properties. This complex organofluorine compound represents a sophisticated example of multi-halogenated heterocyclic chemistry, featuring a pyrrole core structure substituted with bromine, chlorine, and trifluoromethyl groups. The molecular formula C15H11BrClF3N2O reflects its diverse functional group composition, including a nitrile group and an ethoxymethyl substituent, which contribute to its unique chemical reactivity profile. With a molecular weight of 407.61 g/mol, this compound exhibits significant structural complexity that makes it valuable for specialized chemical applications. The presence of multiple halogen atoms and the trifluoromethyl group imparts notable lipophilicity and metabolic stability to the molecule. However, these same structural features contribute to its classification under Acute Toxicity categories 3 and 4, requiring careful handling protocols. The compound also presents significant environmental concerns, classified as Aquatic Acute 1 and Aquatic Chronic 1, indicating high toxicity to aquatic organisms with long-lasting effects. Transportation falls under ADR Class 6.1, emphasizing its toxic nature. Industrial applications typically involve its use as a synthetic intermediate in pharmaceutical development, particularly in the synthesis of bioactive compounds where the pyrrole framework serves as a key pharmacophore. The compound also finds application in agrochemical research and specialty chemical synthesis. Unlike simpler compounds such as N-methylaniline, this multi-substituted pyrrole offers enhanced selectivity in complex synthetic transformations. OYSI maintains reliable supply chains for this specialized compound, ensuring consistent availability for European industrial customers requiring high-purity chemical intermediates.

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 organic compound with CAS number 122453-73-0 and molecular formula C15H11BrClF3N2O. This halogenated pyrrole derivative has a molecular weight of 407.61 g/mol and contains multiple functional groups including bromine, chlorine, trifluoromethyl, ethoxymethyl, and nitrile substituents. It is classified as a hazardous substance with acute toxicity and environmental hazard properties.

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 an organic solid with a molecular weight of 407.61 g/mol. The compound contains multiple halogen atoms (bromine, chlorine, fluorine) and polar functional groups (nitrile, ether). Its highly substituted pyrrole structure with electron-withdrawing groups suggests limited water solubility but good solubility in organic solvents. Specific physical properties like melting point, boiling point, and exact appearance require 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 reactive sites makes it valuable for developing bioactive compounds. The presence of halogen atoms and electron-withdrawing groups provides versatility for further chemical transformations. It may serve as a building block in the synthesis of specialized organic molecules for research and development applications in the chemical industry.

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

4-bromo-2-(4-chlorophenyl)-1-(ethoxymethyl)-5-(trifluoromethyl)pyrrole-3-carbonitrile requires careful handling due to its Acute Tox. 3 and 4 classifications. Always wear appropriate personal protective equipment including chemical-resistant gloves, safety goggles, and protective clothing. Work in well-ventilated areas or under fume hoods to avoid inhalation. Prevent skin and eye contact. Keep away from heat, sparks, and open flames. Follow good laboratory practices and ensure emergency procedures are readily available.

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

4-bromo-2-(4-chlorophenyl)-1-(ethoxymethyl)-5-(trifluoromethyl)pyrrole-3-carbonitrile should be stored in a cool, dry, well-ventilated area away from incompatible materials. Keep containers tightly closed and protect from light and moisture. Store separately from oxidizing agents, strong bases, and reactive metals. Maintain storage temperature according to supplier specifications. Ensure proper labeling with hazard information and implement appropriate inventory control. Regular inspection of containers for damage or leakage is recommended.

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

Immediate action is required in case of contact with 4-bromo-2-(4-chlorophenyl)-1-(ethoxymethyl)-5-(trifluoromethyl)pyrrole-3-carbonitrile. For skin contact: Remove contaminated clothing and wash affected area with plenty of soap and water. For eye contact: Rinse immediately with clean water for at least 15 minutes. If inhaled: Move to fresh air immediately. If ingested: Do not induce vomiting and rinse mouth with water. Seek immediate medical attention in all cases and provide safety data sheet to medical personnel.

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

4-bromo-2-(4-chlorophenyl)-1-(ethoxymethyl)-5-(trifluoromethyl)pyrrole-3-carbonitrile must be disposed of as hazardous waste according to local and national regulations. Contact licensed hazardous waste disposal companies for proper treatment and disposal. Do not discharge into drains, soil, or waterways due to its aquatic toxicity classification. Contaminated packaging should also be treated as hazardous waste. Maintain proper documentation of disposal activities and follow all applicable environmental protection laws.

How to transport 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 classified as ADR Class 6.1 (Toxic substances), Packing Group III for transportation. Proper shipping containers must be used according to UN packing requirements. Packages must display appropriate hazard labels and markings. Transport documents must include proper shipping names and emergency response information. Only certified carriers familiar with dangerous goods regulations should handle transportation. Ensure compliance with international transport regulations for dangerous goods.

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

4-bromo-2-(4-chlorophenyl)-1-(ethoxymethyl)-5-(trifluoromethyl)pyrrole-3-carbonitrile is subject to various chemical regulations including REACH registration requirements and CLP classification as Acute Tox. 3/4 and Aquatic hazard categories. It is not currently identified as a SVHC (Substance of Very High Concern). Companies must comply with safety data sheet requirements, proper labeling with GHS06 and GHS09 pictograms, and workplace exposure limits where applicable. Additional sector-specific regulations may apply depending on intended use.

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

4-bromo-2-(4-chlorophenyl)-1-(ethoxymethyl)-5-(trifluoromethyl)pyrrole-3-carbonitrile is available through OYSI, a specialized European distributor of chemical products. OYSI provides access to high-quality chemical intermediates and specialty compounds for industrial and research applications. As an established chemical distributor, OYSI ensures proper handling, documentation, and regulatory compliance for hazardous substances. Contact OYSI directly for availability, specifications, and technical support for your specific requirements.

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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.