5-methyl-2-(2-nitroanilino)thiophene-3-carbonitrile

C12H9N3O2S

CAS138564-59-7
GHS09 Gefahrensymbol: Umweltgefährlich – Umwelt
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Identification

CAS Number
138564-59-7
EC Number
421-300-1
UN Number
3077
Index Number
608-060-00-5
PubChem CID
395460

Physical-chemical properties

Molecular Formula
C12H9N3O2S
Molar Mass
259.29 g/mol
IUPAC Name
5-methyl-2-(2-nitroanilino)thiophene-3-carbonitrile

Chemical Identifiers

InChI
InChI=1S/C12H9N3O2S/c1-8-6-9(7-13)12(18-8)14-10-4-2-3-5-11(10)15(16)17/h2-6,14H,1H3
InChI Key
NPXUFPFFHANGDL-UHFFFAOYSA-N

Overview

5-methyl-2-(2-nitroanilino)thiophene-3-carbonitrile (CAS 138564-59-7) is an organic nitrile compound featuring a thiophene ring structure with nitroaniline substituents and aquatic toxicity classification. This specialized chemical intermediate represents a complex heterocyclic compound combining thiophene, nitrile, and nitroaniline functional groups within its molecular framework. With the molecular formula C12H9N3O2S and a molecular weight of 259.29 g/mol, this substance exhibits the characteristic properties of aromatic nitrogen-containing compounds used in advanced chemical synthesis applications. The compound's structure incorporates a methyl-substituted thiophene core linked to a nitroaniline moiety through an amino bridge, while containing a nitrile functional group that provides reactive sites for further chemical transformations. This combination of functional groups makes it particularly valuable in pharmaceutical intermediate synthesis and specialty chemical manufacturing processes. From a safety perspective, 5-methyl-2-(2-nitroanilino)thiophene-3-carbonitrile carries environmental hazard classifications as Aquatic Acute 1 and Aquatic Chronic 1, requiring careful handling protocols to prevent environmental contamination. The substance displays GHS09 pictogram designation with a Warning signal word, indicating moderate hazard potential requiring appropriate protective measures during storage, handling, and transportation under ADR Class 9 regulations. Primary industrial applications include pharmaceutical intermediate synthesis, where its unique structural features enable the development of bioactive compounds, and advanced materials research for electronic applications. The compound also serves in specialized dye and pigment manufacturing, similar to other complex organic intermediates like copper(1+) thiocyanate used in materials chemistry. OYSI maintains reliable supply chains for this specialized chemical intermediate, supporting European manufacturers requiring consistent quality and regulatory compliance for their advanced synthesis operations.

Safety & Classification

Warning
Classification:

Aquatic Acute 1; Aquatic Chronic 1

HHazard Statements (H-Statements)

Describe the nature and severity of the hazard

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

Transport (ADR)

UN Number3077
ADR Class9
Packing GroupIII
Tunnel Code-
Proper Shipping Name5-Methyl-2-[(2-nitrophenyl)amino]-3-thiophencarbonitril
Marine PollutantNo

Frequently Asked Questions

What is 5-methyl-2-(2-nitroanilino)thiophene-3-carbonitrile?

5-methyl-2-(2-nitroanilino)thiophene-3-carbonitrile is an organic chemical compound with the molecular formula C12H9N3O2S and CAS number 138564-59-7. This thiophene derivative contains nitrile and nitroaniline functional groups, giving it a molecular weight of 259.29 g/mol. The compound is classified as hazardous to aquatic environments and requires careful handling in industrial applications.

What are the physicochemical properties of 5-methyl-2-(2-nitroanilino)thiophene-3-carbonitrile?

5-methyl-2-(2-nitroanilino)thiophene-3-carbonitrile is a solid organic compound at room temperature with a molecular weight of 259.29 g/mol. As a thiophene derivative containing aromatic rings and polar functional groups (nitrile and nitro groups), it likely exhibits limited water solubility but good solubility in organic solvents. Specific physical properties such as melting point and exact solubility data should be confirmed through technical documentation.

What is 5-methyl-2-(2-nitroanilino)thiophene-3-carbonitrile used for?

5-methyl-2-(2-nitroanilino)thiophene-3-carbonitrile is primarily used as an intermediate in pharmaceutical and fine chemical synthesis. The compound's thiophene core structure combined with nitrile and nitroaniline functionalities makes it valuable for developing biologically active molecules, particularly in medicinal chemistry research. It may also serve as a building block for advanced materials and specialty chemical applications requiring heterocyclic compounds.

How to handle 5-methyl-2-(2-nitroanilino)thiophene-3-carbonitrile safely?

5-methyl-2-(2-nitroanilino)thiophene-3-carbonitrile should be handled with standard laboratory safety precautions including wearing protective gloves, safety glasses, and lab coats. Work in well-ventilated areas or under fume hoods to avoid inhalation. The compound carries a Warning signal word and requires special attention due to its aquatic toxicity. Avoid direct contact with skin and eyes, and prevent environmental release during handling and processing.

How to store 5-methyl-2-(2-nitroanilino)thiophene-3-carbonitrile correctly?

5-methyl-2-(2-nitroanilino)thiophene-3-carbonitrile should be stored in a cool, dry place away from direct sunlight and heat sources. Keep containers tightly sealed to prevent moisture absorption and contamination. Store away from incompatible materials such as strong oxidizing agents and bases. Ensure storage areas have appropriate containment measures to prevent environmental release, given the compound's aquatic toxicity classification. Follow local regulations for chemical storage.

What to do in case of contact with 5-methyl-2-(2-nitroanilino)thiophene-3-carbonitrile?

In case of skin contact with 5-methyl-2-(2-nitroanilino)thiophene-3-carbonitrile, immediately wash the affected area with soap and plenty of water. For eye contact, rinse thoroughly with water for at least 15 minutes and seek medical attention. If inhaled, move to fresh air immediately. In case of ingestion, do not induce vomiting and seek medical attention immediately. Always consult the safety data sheet for complete first aid procedures and contact emergency services if necessary.

How to dispose of 5-methyl-2-(2-nitroanilino)thiophene-3-carbonitrile appropriately?

5-methyl-2-(2-nitroanilino)thiophene-3-carbonitrile must be disposed of through licensed hazardous waste disposal companies due to its aquatic toxicity classification (Aquatic Acute 1, Aquatic Chronic 1). Never dispose of this chemical down drains or into the environment. Collect waste in appropriate containers, label clearly, and arrange for professional disposal according to local and European waste regulations. Consult local authorities for specific disposal requirements and approved waste management facilities.

How to transport 5-methyl-2-(2-nitroanilino)thiophene-3-carbonitrile?

5-methyl-2-(2-nitroanilino)thiophene-3-carbonitrile is classified as ADR Class 9 (Miscellaneous dangerous goods), Packing Group III for transport purposes. This classification requires appropriate UN-specification packaging and proper documentation including dangerous goods declarations. Transport vehicles must display appropriate placards, and drivers need dangerous goods training certification. Ensure packages are properly labeled with hazard markings and follow ADR regulations for loading, segregation, and route planning.

Is 5-methyl-2-(2-nitroanilino)thiophene-3-carbonitrile subject to specific regulations?

5-methyl-2-(2-nitroanilino)thiophene-3-carbonitrile is subject to REACH regulation for chemical registration and classification under CLP regulation with GHS09 pictogram and Warning signal word. The compound is not currently listed as a Substance of Very High Concern (SVHC). Users must comply with aquatic environmental protection regulations due to its Aquatic Acute 1 and Aquatic Chronic 1 classifications. Industrial users should verify any sector-specific restrictions and maintain appropriate safety documentation.

Where to buy 5-methyl-2-(2-nitroanilino)thiophene-3-carbonitrile in Europe?

5-methyl-2-(2-nitroanilino)thiophene-3-carbonitrile is available through OYSI, a specialized European distributor of fine chemicals and pharmaceutical intermediates. OYSI provides this compound with full regulatory compliance including safety data sheets, certificates of analysis, and proper packaging for safe transport. As an established European chemical distributor, OYSI ensures quality products meeting industry standards for research and industrial applications throughout Europe.

Data Sources

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