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 a fluorinated heterocyclic compound featuring both pyrrole and benzodioxole structural elements with nitrile functionality. This specialized organic compound represents an important class of fluorinated heterocycles used in advanced chemical synthesis and pharmaceutical intermediates. With its molecular formula C12H6F2N2O2 and molecular weight of 248.18 g/mol, the compound combines multiple functional groups that contribute to its unique chemical properties and synthetic versatility. The molecule's structure incorporates a pyrrole ring substituted with a carbonitrile group, connected to a difluoro-benzodioxole moiety. The presence of two fluorine atoms in the benzodioxole ring system significantly influences the compound's electronic properties, stability, and reactivity patterns. These structural features make it particularly valuable in medicinal chemistry applications where fluorinated aromatics are often employed to enhance biological activity and metabolic stability. From a safety perspective, this compound is classified under the GHS system with pictogram GHS09 and carries a "Warning" signal word. It presents environmental hazards, being classified as Aquatic Acute 1 and Aquatic Chronic 1, indicating significant toxicity to aquatic organisms with long-lasting effects. The compound falls under ADR transport class 9, designating it as a miscellaneous dangerous substance requiring appropriate handling and shipping protocols. Primary industrial applications include pharmaceutical intermediate synthesis, agrochemical development, and specialty organic synthesis where fluorinated heterocycles are required. The compound's unique structural features make it particularly suitable for drug discovery programs and the development of bioactive molecules. Unlike simpler compounds such as copper(1+) thiocyanate, this complex heterocycle offers multiple reactive sites for further chemical modification. OYSI provides reliable access to this specialized fluorinated compound 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 an organic chemical compound with the molecular formula C12H6F2N2O2 and CAS number 131341-86-1. This specialty chemical features a complex structure combining a difluorobenzodioxole ring system with a pyrrole ring bearing a carbonitrile group. With a molecular weight of 248.18 g/mol, it belongs to the class of fluorinated heterocyclic compounds and is primarily classified as hazardous to aquatic environments.
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 specific electronic properties to the molecule. As a fluorinated aromatic compound containing nitrogen functionalities, it likely exhibits limited water solubility but good solubility in organic solvents. Specific physical parameters 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 serves as a specialized chemical intermediate in pharmaceutical and agrochemical synthesis. Its unique structural features, combining fluorinated benzodioxole and pyrrole-carbonitrile moieties, make it valuable for developing bioactive compounds. The compound is typically used in research and development applications, custom synthesis projects, and as a building block for more complex molecules in medicinal chemistry and crop protection agent development.
How to handle 4-(2,2-difluoro-1,3-benzodioxol-4-yl)-1H-pyrrole-3-carbonitrile safely?
4-(2,2-difluoro-1,3-benzodioxol-4-yl)-1H-pyrrole-3-carbonitrile requires careful handling due to its aquatic toxicity classification. Operators should wear appropriate personal protective equipment including chemical-resistant gloves, safety glasses, and lab coats. Work in well-ventilated areas or under fume hoods to prevent inhalation exposure. Avoid direct skin and eye contact, and prevent release into the environment. Handle containers carefully to avoid spills, and ensure proper grounding when transferring the material to prevent static discharge.
How to store 4-(2,2-difluoro-1,3-benzodioxol-4-yl)-1H-pyrrole-3-carbonitrile correctly?
4-(2,2-difluoro-1,3-benzodioxol-4-yl)-1H-pyrrole-3-carbonitrile should be stored in tightly sealed containers in a cool, dry, and well-ventilated area away from direct sunlight. Keep containers in an environmentally secure location to prevent accidental release due to its aquatic toxicity classification. Store away from incompatible materials and heat sources. Maintain proper inventory control and labeling according to GHS requirements. Storage areas should have appropriate containment measures to prevent environmental contamination in case of accidental spills.
What to do in case of contact with 4-(2,2-difluoro-1,3-benzodioxol-4-yl)-1H-pyrrole-3-carbonitrile?
Immediate action is required following contact with 4-(2,2-difluoro-1,3-benzodioxol-4-yl)-1H-pyrrole-3-carbonitrile. For skin contact, remove contaminated clothing and wash affected areas thoroughly with soap and water for at least 15 minutes. In case of eye contact, flush immediately with clean water for 15 minutes while holding eyelids open. If inhaled, move to fresh air immediately. For ingestion, do not induce vomiting and seek medical attention. Always consult the safety data sheet and contact emergency services if severe symptoms occur.
How to dispose of 4-(2,2-difluoro-1,3-benzodioxol-4-yl)-1H-pyrrole-3-carbonitrile properly?
4-(2,2-difluoro-1,3-benzodioxol-4-yl)-1H-pyrrole-3-carbonitrile must be disposed of as hazardous waste due to its aquatic toxicity classification (Aquatic Acute 1, Aquatic Chronic 1). Contact licensed hazardous waste disposal companies for proper treatment and disposal. Never dispose of this material through regular waste streams or pour into drains, soil, or water bodies. Ensure containers are properly labeled and segregated according to local environmental regulations. Maintain disposal records and certificates as required by applicable waste management legislation.
How to transport 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 classified as ADR Class 9 (Miscellaneous dangerous substances), Packing Group III for transportation. This classification requires appropriate dangerous goods packaging, labeling with GHS09 pictogram, and documentation including dangerous goods declarations. Vehicles must carry appropriate emergency information and drivers need ADR certification. Packages must be properly marked with UN number, proper shipping name, and hazard labels. Ensure compliance with international transport regulations including IMDG for sea transport and IATA for air transport.
Is 4-(2,2-difluoro-1,3-benzodioxol-4-yl)-1H-pyrrole-3-carbonitrile subject to specific regulations?
4-(2,2-difluoro-1,3-benzodioxol-4-yl)-1H-pyrrole-3-carbonitrile is subject to REACH regulation requirements in Europe and must be classified according to CLP regulation with Warning signal word and GHS09 pictogram. The substance is not currently listed as SVHC (Substance of Very High Concern). Users must comply with environmental protection regulations due to its aquatic toxicity classification. Registration, evaluation, and authorization requirements under REACH may apply depending on tonnage and use. Always verify current regulatory status before handling, as classifications can change.
Where to buy 4-(2,2-difluoro-1,3-benzodioxol-4-yl)-1H-pyrrole-3-carbonitrile in Europe?
4-(2,2-difluoro-1,3-benzodioxol-4-yl)-1H-pyrrole-3-carbonitrile is available through OYSI, a specialized European distributor of fine and specialty chemicals. OYSI provides this compound to research institutions, pharmaceutical companies, and chemical manufacturers across Europe with full regulatory compliance and technical support. Our team ensures proper handling, packaging, and documentation according to European chemical regulations. Contact OYSI directly for availability, technical specifications, safety data sheets, and delivery options to your specific location within Europe.
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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.