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 nitrile compound with pyrrolidine structure and aromatic amine functionality. This specialty chemical, with the molecular formula C25H29N5O and a molecular weight of 415.5 g/mol, represents a complex heterocyclic compound featuring multiple functional groups including nitrile groups, an aromatic amine, and a pyrrolidine ring system. The presence of both butyl and heptan-2-yl substituents on the amino group provides specific steric and electronic properties that influence its chemical behavior and applications. From a safety perspective, this compound requires careful handling due to its classification as a skin sensitizer (Skin Sens. 1) and its environmental impact potential, being classified as acutely and chronically hazardous to aquatic life (Aquatic Acute 1; Aquatic Chronic 1). The Warning signal word and associated GHS pictograms GHS07 and GHS09 emphasize the need for appropriate personal protective equipment and environmental precautions during handling and storage. Its ADR Class 9 classification indicates it falls under miscellaneous dangerous substances for transportation purposes. The compound finds primary applications in specialty chemical synthesis, particularly as an intermediate in pharmaceutical research and development, advanced materials chemistry, and as a specialized reagent in organic synthesis protocols. Its unique structural features make it valuable in applications requiring specific electronic properties and molecular recognition capabilities. Unlike simpler organometallic compounds such as butyl(triphenyl)boranuide;tetrabutylazanium, this nitrile derivative offers distinct reactivity patterns suitable for complex synthetic transformations. OYSI maintains reliable supply chains for this specialized chemical, ensuring consistent availability for European industrial and research applications.

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 molecular formula C25H29N5O and CAS number 157362-53-3. This substance has a molecular weight of 415.5 g/mol and features a pyrrol-based structure with multiple nitrile groups and an amino-substituted phenyl ring. It is classified as a skin sensitizer and poses aquatic toxicity risks, requiring careful handling in industrial applications.

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 molecular formula C25H29N5O. The compound contains multiple functional groups including nitrile groups, an amino substituent, and a pyrrol ring system. Due to its complex aromatic structure and long aliphatic chains, it likely exhibits limited water solubility but good solubility in organic solvents.

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 is typically used as an intermediate in organic synthesis and chemical manufacturing processes. Its complex structure with multiple nitrile groups and aromatic systems makes it valuable for specialized chemical applications, particularly in the development of pharmaceuticals, dyes, or advanced materials. The compound may also serve as a building block for more complex molecular structures in research and development applications.

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

Safe handling of 2-[4-[4-[butyl(heptan-2-yl)amino]phenyl]-3-cyano-5-oxopyrrol-2-ylidene]propanedinitrile requires protective equipment due to its skin sensitizing properties. Wear chemical-resistant gloves, safety glasses, and protective clothing to prevent skin contact. Work in well-ventilated areas or under fume hoods to minimize inhalation exposure. Avoid direct contact with skin and eyes, and wash hands thoroughly after handling. Follow GHS07 and GHS09 pictogram precautions for health and environmental protection.

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

Proper storage of 2-[4-[4-[butyl(heptan-2-yl)amino]phenyl]-3-cyano-5-oxopyrrol-2-ylidene]propanedinitrile requires a cool, dry, well-ventilated area away from direct sunlight and heat sources. Store in tightly sealed original containers to prevent contamination and moisture uptake. Keep away from incompatible materials and ensure proper labeling with GHS pictograms. Implement appropriate containment measures to prevent environmental release due to its aquatic toxicity classification.

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 with 2-[4-[4-[butyl(heptan-2-yl)amino]phenyl]-3-cyano-5-oxopyrrol-2-ylidene]propanedinitrile requires prompt washing with plenty of water and soap for at least 15 minutes. Remove contaminated clothing immediately. For eye contact, flush thoroughly with water for 15 minutes and seek medical attention. If inhaled, move to fresh air immediately. Due to its skin sensitizing properties, monitor for allergic reactions and seek medical advice if symptoms develop or persist.

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

Disposal of 2-[4-[4-[butyl(heptan-2-yl)amino]phenyl]-3-cyano-5-oxopyrrol-2-ylidene]propanedinitrile must comply with local environmental regulations due to its aquatic toxicity classification. Do not discharge into drains, water courses, or soil. Arrange disposal through licensed hazardous waste contractors who can handle environmentally hazardous substances. Consider incineration at authorized high-temperature facilities. Contaminated packaging should also be treated as hazardous waste and disposed of accordingly.

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

Transportation of 2-[4-[4-[butyl(heptan-2-yl)amino]phenyl]-3-cyano-5-oxopyrrol-2-ylidene]propanedinitrile follows ADR Class 9 regulations as a miscellaneous dangerous substance in Packing Group III. Use appropriate packaging that meets UN specification requirements for Class 9 materials. Ensure proper labeling with hazard diamonds and shipping documentation. Due to its environmental hazards, take precautions to prevent spillage during transport and ensure emergency response procedures are available.

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

2-[4-[4-[butyl(heptan-2-yl)amino]phenyl]-3-cyano-5-oxopyrrol-2-ylidene]propanedinitrile is subject to European REACH and CLP regulations for chemical registration and classification. It is not currently identified as a Substance of Very High Concern (SVHC). The substance must be classified according to CLP with appropriate GHS pictograms (GHS07, GHS09) and warning labels. Transportation is regulated under ADR as Class 9 dangerous goods, and environmental discharge restrictions apply due to aquatic toxicity.

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

OYSI is a reliable European distributor for 2-[4-[4-[butyl(heptan-2-yl)amino]phenyl]-3-cyano-5-oxopyrrol-2-ylidene]propanedinitrile, offering professional chemical supply services across Europe. As a specialized chemical distributor, OYSI ensures proper handling, documentation, and compliance with European regulations including REACH and CLP requirements. Contact OYSI directly for availability, technical specifications, safety data sheets, and quotations for your specific quantity requirements and delivery location within Europe.

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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.