2-[4-[4-[butyl(heptan-2-yl)amino]phenyl]-3-cyano-5-oxopyrrol-2-ylidene]propanedinitrile

C25H29N5O

CAS157362-53-3
GHS07 Gefahrensymbol: Gesundheitsschädlich/Reizend – Ausrufezeichen
GHS09 Gefahrensymbol: Umweltgefährlich – Umwelt
Warning

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Identification

CAS Number
157362-53-3
EC Number
429-180-2
UN Number
3077
Index Number
608-049-00-5
PubChem CID
18000380

Physical-chemical properties

Molecular Formula
C25H29N5O
Molar Mass
415.50 g/mol
IUPAC Name
2-[4-[4-[butyl(heptan-2-yl)amino]phenyl]-3-cyano-5-oxopyrrol-2-ylidene]propanedinitrile

Chemical Identifiers

InChI
InChI=1S/C25H29N5O/c1-4-6-8-9-18(3)30(14-7-5-2)21-12-10-19(11-13-21)23-22(17-28)24(29-25(23)31)20(15-26)16-27/h10-13,18H,4-9,14H2,1-3H3,(H,29,31)
InChI Key
IXWXDKCBNNQNJG-UHFFFAOYSA-N

Overview

2-[4-[4-[butyl(heptan-2-yl)amino]phenyl]-3-cyano-5-oxopyrrol-2-ylidene]propanedinitrile (CAS 157362-53-3) is an organic compound with complex heterocyclic structure and multiple cyano functional groups. This specialized chemical compound, with the molecular formula C25H29N5O and a molecular weight of 415.5 g/mol, represents a sophisticated pyrrolylidene derivative featuring an intricate combination of aromatic, aliphatic, and nitrile functionalities. The compound's structure incorporates a substituted phenyl ring connected to a pyrrolylidene core bearing multiple cyano groups, alongside a butyl(heptan-2-yl)amino substituent that contributes to its unique chemical properties. As a technical grade chemical, this substance exhibits specific safety characteristics that require careful handling protocols. Classified under GHS pictograms GHS07 and GHS09 with a "Warning" signal word, the compound presents skin sensitization potential (Skin Sens. 1) and significant aquatic toxicity concerns (Aquatic Acute 1; Aquatic Chronic 1). Its ADR classification as Class 9 indicates it falls under miscellaneous dangerous goods for transportation purposes, necessitating appropriate shipping and storage procedures. The compound's complex molecular architecture makes it particularly valuable in advanced chemical synthesis applications, specialty pharmaceutical intermediates, and research applications requiring precise molecular functionality. Its structural similarity to other complex organic compounds like butyl(triphenyl)boranuide;tetrabutylazanium suggests potential applications in specialized catalytic systems or advanced material science applications. Industrial applications typically include use as a chemical intermediate in pharmaceutical synthesis, specialty dye manufacturing, and advanced research applications where its unique combination of functional groups provides specific reactivity patterns. OYSI maintains reliable supply chains for this specialized compound, ensuring consistent availability for European customers requiring high-quality technical grade materials.

Safety & Classification

Warning
Classification:

Skin Sens. 1; Aquatic Acute 1; Aquatic Chronic 1

HHazard Statements (H-Statements)

Describe the nature and severity of the hazard

H317

May cause an allergic skin reaction.

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

Skin Contact

Irritant

Measures if substance contacts the skin

First Aid Actions

  • +P302IF ON SKIN:
  • +P352Wash with plenty of water.
  • +P361Take off immediately all contaminated clothing.
  • +P313Get medical advice/attention.

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 Number3077
ADR Class9
Packing GroupIII
Tunnel Code-
Proper Shipping Name2-(4-(4-(Butyl-(1-methylhexyl)amino)phenyl)-3-cyano-5-oxo-1,5-dihydropyrrol-2-yliden)propandinitril
Marine PollutantNo

Frequently Asked Questions

What is 2-[4-[4-[butyl(heptan-2-yl)amino]phenyl]-3-cyano-5-oxopyrrol-2-ylidene]propanedinitrile?

2-[4-[4-[butyl(heptan-2-yl)amino]phenyl]-3-cyano-5-oxopyrrol-2-ylidene]propanedinitrile is a complex organic compound with the molecular formula C25H29N5O and a molecular weight of 415.5 g/mol. This synthetic chemical belongs to the family of pyrrole derivatives containing multiple functional groups including cyano groups and an amino-substituted phenyl ring. The compound is identified by CAS number 157362-53-3 and presents specific hazard properties requiring careful handling due to its skin sensitizing and aquatic toxicity characteristics.

What are the physicochemical properties of 2-[4-[4-[butyl(heptan-2-yl)amino]phenyl]-3-cyano-5-oxopyrrol-2-ylidene]propanedinitrile?

2-[4-[4-[butyl(heptan-2-yl)amino]phenyl]-3-cyano-5-oxopyrrol-2-ylidene]propanedinitrile is an organic solid with a molecular weight of 415.5 g/mol and formula C25H29N5O. The compound contains multiple polar functional groups including cyano groups and an oxygen atom, which influence its solubility characteristics. As a complex aromatic compound with extended conjugation, it likely exhibits specific optical properties. Detailed physical properties such as melting point, density, and exact solubility parameters should be confirmed through technical specifications or safety data sheets.

What is 2-[4-[4-[butyl(heptan-2-yl)amino]phenyl]-3-cyano-5-oxopyrrol-2-ylidene]propanedinitrile used for?

2-[4-[4-[butyl(heptan-2-yl)amino]phenyl]-3-cyano-5-oxopyrrol-2-ylidene]propanedinitrile serves as a specialized chemical intermediate in pharmaceutical and fine chemical synthesis. Its complex structure featuring pyrrole and cyano functionalities makes it valuable for advanced organic synthesis applications. The compound may be used in research and development of pharmaceutical compounds, specialty chemicals, or as a building block for more complex molecular structures. Industrial applications typically involve controlled manufacturing processes due to its specific hazard profile.

How to safely handle 2-[4-[4-[butyl(heptan-2-yl)amino]phenyl]-3-cyano-5-oxopyrrol-2-ylidene]propanedinitrile?

Safe handling requires appropriate personal protective equipment including chemical-resistant gloves, safety goggles, and protective clothing due to its Skin Sens. 1 classification. Work should be conducted in well-ventilated areas or under fume extraction to prevent inhalation exposure. Avoid direct skin and eye contact, and ensure proper hygiene practices including thorough hand washing after handling. Emergency eyewash and shower facilities should be readily accessible. All personnel must be trained in chemical safety procedures and emergency response protocols before working with this material.

How to properly store 2-[4-[4-[butyl(heptan-2-yl)amino]phenyl]-3-cyano-5-oxopyrrol-2-ylidene]propanedinitrile?

Proper storage requires a cool, dry, well-ventilated area away from heat sources and incompatible materials. The compound should be kept in tightly sealed, labeled containers made of compatible materials to prevent contamination and moisture ingress. Storage areas must be equipped with appropriate secondary containment due to its aquatic toxicity classification. Access should be restricted to trained personnel only, and inventory tracking systems should be maintained. Regular inspection of containers for signs of deterioration or leakage is essential for safe storage management.

What to do in case of contact with 2-[4-[4-[butyl(heptan-2-yl)amino]phenyl]-3-cyano-5-oxopyrrol-2-ylidene]propanedinitrile?

Immediate skin contact requires thorough washing with soap and water for at least 15 minutes while removing contaminated clothing. For eye contact, flush immediately with clean water for at least 15 minutes and seek medical attention. If inhaled, move the person to fresh air and monitor breathing. Given the compound's skin sensitization potential, any exposure should be documented and medical consultation sought if irritation develops. Do not induce vomiting if accidentally ingested; rinse mouth with water and seek immediate medical attention while providing the safety data sheet to medical personnel.

How to properly dispose of 2-[4-[4-[butyl(heptan-2-yl)amino]phenyl]-3-cyano-5-oxopyrrol-2-ylidene]propanedinitrile?

Disposal must comply with local, national, and EU waste regulations as the compound is classified as hazardous waste due to its environmental toxicity. The material cannot be disposed of through normal waste streams and requires specialized hazardous waste treatment through licensed disposal companies. Contaminated packaging and equipment also require proper hazardous waste disposal. Due to its aquatic toxicity classification, prevent any release to waterways or soil. Consult local environmental authorities and waste management specialists to ensure compliance with applicable waste disposal regulations.

How to transport 2-[4-[4-[butyl(heptan-2-yl)amino]phenyl]-3-cyano-5-oxopyrrol-2-ylidene]propanedinitrile?

Transportation is regulated under ADR Class 9 (Miscellaneous dangerous goods), Packing Group III, indicating moderate danger level during transport. Packages must be properly labeled with appropriate hazard markings and documentation must accompany shipments. Vehicles must carry appropriate emergency response information and drivers require ADR certification for dangerous goods transport. Special precautions are needed to prevent environmental release during transport due to the compound's aquatic toxicity. Coordination with certified transport companies experienced in chemical logistics is essential for compliance.

Is 2-[4-[4-[butyl(heptan-2-yl)amino]phenyl]-3-cyano-5-oxopyrrol-2-ylidene]propanedinitrile subject to specific regulations?

The compound is subject to European REACH regulation requiring registration for manufacture or import above specified tonnages. CLP regulation mandates specific classification as Skin Sens. 1, Aquatic Acute 1, and Aquatic Chronic 1 with corresponding labeling requirements including GHS07 and GHS09 pictograms. It is not currently listed as an SVHC under REACH. National chemical control laws may impose additional restrictions on handling, storage, or use. Companies must maintain safety data sheets and ensure proper worker training and environmental protection measures are implemented.

Where to buy 2-[4-[4-[butyl(heptan-2-yl)amino]phenyl]-3-cyano-5-oxopyrrol-2-ylidene]propanedinitrile in Europe?

OYSI offers 2-[4-[4-[butyl(heptan-2-yl)amino]phenyl]-3-cyano-5-oxopyrrol-2-ylidene]propanedinitrile as part of our comprehensive European chemical distribution network. As a specialized distributor of technical chemicals, OYSI provides quality assurance, proper documentation, and regulatory compliance support for this compound. Our distribution network ensures reliable supply across European markets with appropriate handling and transport protocols. Contact OYSI directly for specific availability, technical specifications, and quotations. All shipments include proper safety documentation and comply with applicable European chemical regulations.

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2-[4-[4-[butyl(heptan-2-yl)amino]phenyl]-3-cyano-5-oxopyrrol-2-ylidene]propanedinitrile 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.