Methyl 2-[(2-nitrophenyl)methylidene]-3-oxobutanoate

C12H11NO5

methyl 2-[(2-nitrophenyl)methylidene]-3-oxobutanoate

CAS39562-27-1
GHS07 Gefahrensymbol: Gesundheitsschädlich/Reizend – Ausrufezeichen
GHS09 Gefahrensymbol: Umweltgefährlich – Umwelt
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Identification

CAS Number
39562-27-1
EC Number
400-650-9
UN Number
3077
Index Number
607-175-00-8
PubChem CID
787115

Physical-chemical properties

Molecular Formula
C12H11NO5
Molar Mass
249.22 g/mol
IUPAC Name
methyl 2-[(2-nitrophenyl)methylidene]-3-oxobutanoate

Chemical Identifiers

InChI
InChI=1S/C12H11NO5/c1-8(14)10(12(15)18-2)7-9-5-3-4-6-11(9)13(16)17/h3-7H,1-2H3
InChI Key
APKKCRAKPMSAEI-UHFFFAOYSA-N

Overview

Methyl 2-[(2-nitrophenyl)methylidene]-3-oxobutanoate (CAS 39562-27-1) is an organic compound featuring a nitrophenyl group with significant applications in chemical synthesis and pharmaceutical intermediates. This specialized chemical compound, with the molecular formula C12H11NO5 and a molecular weight of 249.22 g/mol, represents an important class of substituted butyrate derivatives containing both nitro and ester functional groups. The compound's structure incorporates a methylidene bridge connecting a nitrophenyl moiety to a 3-oxobutanoate framework, providing unique reactivity patterns that make it valuable for various synthetic applications. From a safety perspective, methyl 2-[(2-nitrophenyl)methylidene]-3-oxobutanoate is classified under ADR Class 9 and carries GHS pictogrammes GHS07 and GHS09, indicating skin sensitization properties (Skin Sens. 1) and potential chronic aquatic toxicity (Aquatic Chronic 2). The compound requires careful handling with appropriate personal protective equipment and storage conditions to ensure workplace safety and environmental protection. The compound finds primary applications in pharmaceutical intermediate synthesis, where its reactive nitrophenyl group enables various chemical transformations. It is also utilized in organic synthesis research for developing new chemical entities and as a building block in medicinal chemistry programs. Similar to other specialized esters like ethyl 6,8-dichlorooctanoate, this compound serves niche applications in fine chemical manufacturing where precise molecular architecture is required. Industrial applications extend to specialty chemical production and custom synthesis projects, particularly in facilities requiring high-purity intermediates for downstream processing. The compound's dual functionality makes it suitable for multi-step synthetic sequences in pharmaceutical and agrochemical development. OYSI provides reliable access to methyl 2-[(2-nitrophenyl)methylidene]-3-oxobutanoate through its extensive European distribution network, ensuring quality and regulatory compliance for technical applications.

Safety & Classification

Warning
Classification:

Skin Sens. 1; Aquatic Chronic 2

HHazard Statements (H-Statements)

Describe the nature and severity of the hazard

H317

May cause an allergic skin reaction.

H411

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 NameMethyl-2-(2-nitrobenzyliden)-acetoacetat
Marine PollutantNo

Frequently Asked Questions

What is methyl 2-[(2-nitrophenyl)methylidene]-3-oxobutanoate?

Methyl 2-[(2-nitrophenyl)methylidene]-3-oxobutanoate is an organic chemical compound with the molecular formula C12H11NO5 and CAS number 39562-27-1. This compound has a molecular weight of 249.22 g/mol and belongs to the class of nitrophenyl derivatives. It is classified as a skin sensitizer and presents chronic aquatic toxicity, requiring careful handling in industrial applications.

What are the physicochemical properties of methyl 2-[(2-nitrophenyl)methylidene]-3-oxobutanoate?

Methyl 2-[(2-nitrophenyl)methylidene]-3-oxobutanoate is a solid organic compound with a molecular weight of 249.22 g/mol. The presence of both nitro and ester functional groups influences its chemical behavior and solubility characteristics. Its structure contains aromatic and aliphatic components, affecting its stability and reactivity under various conditions.

What is methyl 2-[(2-nitrophenyl)methylidene]-3-oxobutanoate used for?

Methyl 2-[(2-nitrophenyl)methylidene]-3-oxobutanoate serves as an intermediate in organic synthesis and pharmaceutical research. Its unique structure makes it valuable for developing various chemical compounds and potential pharmaceutical applications. The compound's nitrophenyl and ester functionalities allow for further chemical modifications in specialized industrial processes.

How to handle methyl 2-[(2-nitrophenyl)methylidene]-3-oxobutanoate safely?

Safe handling requires appropriate personal protective equipment including gloves, safety glasses, and protective clothing due to its skin sensitization properties (Skin Sens. 1). Work in well-ventilated areas or under fume hoods to minimize exposure. Avoid direct skin contact and inhalation. Follow standard laboratory safety protocols and ensure proper training before handling this compound.

How to store methyl 2-[(2-nitrophenyl)methylidene]-3-oxobutanoate correctly?

Proper storage involves keeping the compound in tightly sealed containers in a cool, dry place away from direct sunlight and heat sources. Store in areas with adequate ventilation and away from incompatible materials. Ensure containers are properly labeled with hazard information and maintain storage temperatures as recommended by the supplier to preserve compound stability.

What to do in case of contact with methyl 2-[(2-nitrophenyl)methylidene]-3-oxobutanoate?

Immediate first aid measures include removing contaminated clothing and washing affected skin areas thoroughly with soap and water for at least 15 minutes. In case of eye contact, rinse immediately with clean water for 15 minutes. If irritation persists or allergic reactions develop due to its sensitizing properties, seek medical attention promptly.

How to dispose of methyl 2-[(2-nitrophenyl)methylidene]-3-oxobutanoate properly?

Disposal must follow local and national waste regulations as this compound presents environmental concerns (Aquatic Chronic 2). Contact licensed waste disposal companies specialized in chemical waste management. Never dispose of via regular waste streams or drain systems. Ensure proper documentation of waste disposal and follow your facility's chemical waste management procedures.

How to transport methyl 2-[(2-nitrophenyl)methylidene]-3-oxobutanoate?

Transportation follows ADR Class 9 regulations as a miscellaneous dangerous substance, Packing Group III. This classification requires appropriate packaging, labeling with GHS07 and GHS09 pictograms, and proper shipping documentation. Ensure compliance with dangerous goods transportation regulations and use authorized carriers experienced in chemical transport.

Is methyl 2-[(2-nitrophenyl)methylidene]-3-oxobutanoate subject to specific regulations?

This compound is subject to REACH and CLP regulations in Europe, requiring proper classification, labeling, and safety data sheets. It carries the warning signal word and must display appropriate GHS pictograms (GHS07, GHS09). The compound is not currently listed as a Substance of Very High Concern (SVHC) but requires compliance with chemical safety regulations.

Where to buy methyl 2-[(2-nitrophenyl)methylidene]-3-oxobutanoate in Europe?

OYSI serves as a reliable European distributor for methyl 2-[(2-nitrophenyl)methylidene]-3-oxobutanoate, offering quality chemical products with proper documentation and regulatory compliance. As a specialized chemical distributor, OYSI ensures appropriate packaging, safety data sheets, and adherence to European chemical regulations for professional and industrial customers across Europe.

Data Sources

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