4-(2,2-difluoro-1,3-benzodioxol-4-yl)-1H-pyrrole-3-carbonitrile
C12H6F2N2O2
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Identification
- CAS Number
- 131341-86-1
- UN Number
- 3077
- Index Number
- 608-069-00-4
- PubChem CID
- 86398
Physical-chemical properties
- Molecular Formula
- C12H6F2N2O2
- Molar Mass
- 248.18 g/mol
- IUPAC Name
- 4-(2,2-difluoro-1,3-benzodioxol-4-yl)-1H-pyrrole-3-carbonitrile
Chemical Identifiers
- InChI
- InChI=1S/C12H6F2N2O2/c13-12(14)17-10-3-1-2-8(11(10)18-12)9-6-16-5-7(9)4-15/h1-3,5-6,16H
- InChI Key
- MUJOIMFVNIBMKC-UHFFFAOYSA-N
Overview
4-(2,2-difluoro-1,3-benzodioxol-4-yl)-1H-pyrrole-3-carbonitrile (CAS 131341-86-1) is an organic heterocyclic compound featuring both benzodioxole and pyrrole moieties with specific fluorinated substitution patterns. This specialized chemical compound represents a complex molecular structure combining multiple functional groups that contribute to its unique chemical properties. With a molecular formula of C12H6F2N2O2 and molecular weight of 248.18 g/mol, this fluorinated benzodioxole-pyrrole derivative exhibits characteristics typical of both heterocyclic systems. The presence of two fluorine atoms in the benzodioxole ring system significantly influences the compound's electronic properties and chemical reactivity, while the pyrrole-3-carbonitrile moiety provides additional functionalization opportunities. From a safety perspective, this compound is classified under GHS pictogram GHS09 with a "Warning" signal word, indicating specific environmental hazards. It falls under Aquatic Acute 1 and Aquatic Chronic 1 classifications, requiring careful handling to prevent environmental contamination. The ADR Class 9 designation indicates it belongs to miscellaneous dangerous substances requiring appropriate transportation protocols. Industrial applications typically include use as an intermediate in pharmaceutical synthesis, particularly in the development of bioactive compounds where the fluorinated benzodioxole structure provides enhanced metabolic stability. The compound also serves as a building block in agrochemical formulations and specialty chemical manufacturing. Unlike simpler organometallic compounds such as copper(1+) thiocyanate, this complex heterocyclic structure offers multiple reactive sites for further chemical modification. The carbonitrile functionality makes it valuable in synthetic organic chemistry for developing more complex molecular architectures through various coupling and cyclization reactions. OYSI provides reliable access to this specialized chemical intermediate for European industrial and research applications.
Safety & Classification
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
Transport (ADR)
| UN Number | 3077 |
| ADR Class | 9 |
| Packing Group | III |
| Tunnel Code | - |
| Proper Shipping Name | Fludioxonil (ISO) |
| Marine Pollutant | No |
Frequently Asked Questions
What is 4-(2,2-difluoro-1,3-benzodioxol-4-yl)-1H-pyrrole-3-carbonitrile?
4-(2,2-difluoro-1,3-benzodioxol-4-yl)-1H-pyrrole-3-carbonitrile is a synthetic organic compound with the molecular formula C12H6F2N2O2 and CAS number 131341-86-1. This substance features a pyrrole ring substituted with a carbonitrile group and a difluorobenzodioxole moiety. With a molecular weight of 248.18 g/mol, it belongs to the class of fluorinated heterocyclic compounds and exhibits significant aquatic toxicity properties.
What are the physicochemical properties of 4-(2,2-difluoro-1,3-benzodioxol-4-yl)-1H-pyrrole-3-carbonitrile?
4-(2,2-difluoro-1,3-benzodioxol-4-yl)-1H-pyrrole-3-carbonitrile is a solid organic compound at room temperature with a molecular weight of 248.18 g/mol. The presence of fluorine atoms and the benzodioxole ring system typically confer stability and influence solubility characteristics. The carbonitrile functional group contributes to its polar nature. Specific physical properties such as melting point, boiling point, and exact solubility data should be confirmed through technical documentation.
What is 4-(2,2-difluoro-1,3-benzodioxol-4-yl)-1H-pyrrole-3-carbonitrile used for?
4-(2,2-difluoro-1,3-benzodioxol-4-yl)-1H-pyrrole-3-carbonitrile is primarily used as a chemical intermediate in pharmaceutical and fine chemical synthesis. Its unique structural features, including the fluorinated benzodioxole and pyrrole carbonitrile moieties, make it valuable for developing bioactive compounds and advanced materials. The compound serves as a building block in medicinal chemistry research and specialized industrial applications requiring fluorinated heterocyclic structures.
How to handle 4-(2,2-difluoro-1,3-benzodioxol-4-yl)-1H-pyrrole-3-carbonitrile safely?
Safe handling requires appropriate personal protective equipment including safety glasses, gloves, and laboratory coats to prevent skin and eye contact. Work in well-ventilated areas or under fume extraction systems to minimize inhalation exposure. Given its aquatic toxicity classification (Aquatic Acute 1, Aquatic Chronic 1), prevent environmental release. Use proper containment measures and avoid generating dust or aerosols. Follow standard laboratory safety protocols for handling organic chemicals with unknown health effects.
How to store 4-(2,2-difluoro-1,3-benzodioxol-4-yl)-1H-pyrrole-3-carbonitrile correctly?
Store in tightly sealed containers in a cool, dry, well-ventilated area away from heat sources and incompatible materials. Maintain storage temperatures as specified by the manufacturer to preserve chemical stability. Keep containers properly labeled and segregated from oxidizing agents, acids, and bases. Ensure storage areas have appropriate spill containment measures due to the substance's aquatic toxicity. Regular inventory checks and proper documentation are essential for safe storage management.
What to do in case of contact with 4-(2,2-difluoro-1,3-benzodioxol-4-yl)-1H-pyrrole-3-carbonitrile?
In case of skin contact, immediately remove contaminated clothing and wash the affected area thoroughly with soap and water for at least 15 minutes. For eye contact, rinse immediately with plenty of clean water for 15 minutes and seek medical attention. If inhaled, move the person to fresh air and monitor breathing. In case of ingestion, do not induce vomiting and seek immediate medical attention. Always consult the safety data sheet for specific first aid measures.
How to dispose of 4-(2,2-difluoro-1,3-benzodioxol-4-yl)-1H-pyrrole-3-carbonitrile appropriately?
Disposal must comply with local, national, and international environmental regulations due to its aquatic toxicity classification. The substance requires disposal through licensed hazardous waste contractors capable of handling environmentally hazardous materials. Incineration at high temperatures in approved facilities is typically the preferred method. Never discharge to sewers, waterways, or soil. Contaminated packaging and materials must also be treated as hazardous waste and disposed of according to regulatory requirements.
How to transport 4-(2,2-difluoro-1,3-benzodioxol-4-yl)-1H-pyrrole-3-carbonitrile?
Transport is regulated under ADR Class 9 (Miscellaneous dangerous goods), Packing Group III, indicating moderate transport hazard. Packages must comply with appropriate packing instructions and bear proper hazard labels including the GHS09 environmental pictogram. Vehicles must carry appropriate transport documentation and emergency response information. Drivers require ADR training for Class 9 substances. Ensure packages are properly secured and protected from damage during transit to prevent environmental contamination.
Is 4-(2,2-difluoro-1,3-benzodioxol-4-yl)-1H-pyrrole-3-carbonitrile subject to specific regulations?
The substance is subject to REACH regulation for chemical registration, evaluation, and authorization in Europe. Under CLP regulation, it requires classification as Aquatic Acute 1 and Aquatic Chronic 1 with Warning signal word and GHS09 pictogram. It is not currently listed as a Substance of Very High Concern (SVHC). Users must comply with safety data sheet requirements, proper labeling, and environmental protection measures. National regulations may impose additional restrictions on handling and use.
Where to buy 4-(2,2-difluoro-1,3-benzodioxol-4-yl)-1H-pyrrole-3-carbonitrile in Europe?
OYSI serves as a reliable European distributor for 4-(2,2-difluoro-1,3-benzodioxol-4-yl)-1H-pyrrole-3-carbonitrile, offering comprehensive supply solutions across European markets. As a specialized chemical distributor, OYSI provides technical support, regulatory compliance assistance, and quality assurance for this specialized compound. Contact OYSI directly for availability, specifications, and procurement details. Our European distribution network ensures efficient delivery while maintaining proper handling and transport protocols for this environmentally classified substance.
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4-(2,2-difluoro-1,3-benzodioxol-4-yl)-1H-pyrrole-3-carbonitrile 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.