Methyl 2-[(2-nitrophenyl)methylidene]-3-oxobutanoate
C12H11NO5
methyl 2-[(2-nitrophenyl)methylidene]-3-oxobutanoate
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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 both nitroaromatic and β-ketoester functionalities with characteristic electrophilic properties. This specialized chemical intermediate combines a nitrophenyl group with a methylidene-substituted oxobutanoate structure, creating a versatile building block for organic synthesis applications. With the molecular formula C12H11NO5 and a molecular weight of 249.22 g/mol, this compound exhibits the typical reactivity patterns associated with both aromatic nitro compounds and activated methylene systems. The presence of the conjugated system between the nitrophenyl ring and the carbonyl groups contributes to its distinctive chemical behavior and potential applications in fine chemical synthesis. From a safety perspective, this substance is classified as a skin sensitizer (Skin Sens. 1) and presents chronic aquatic toxicity concerns (Aquatic Chronic 2), requiring appropriate handling precautions in industrial environments. The GHS07 and GHS09 pictograms indicate both health hazards and environmental concerns, while the ADR Class 9 classification designates it as a miscellaneous dangerous substance for transportation purposes. The "Warning" signal word reflects moderate hazard levels that necessitate proper personal protective equipment and containment measures during handling and processing. In industrial applications, this compound serves primarily as an intermediate in pharmaceutical synthesis, particularly in the development of bioactive molecules containing nitroaromatic moieties. It also finds use in specialty chemical manufacturing and research applications where its unique structural features are advantageous. The compound shares certain synthetic pathways with related intermediates, though it offers distinct reactivity compared to simpler structures like ethyl 6,8-dichlorooctanoate or functionalized aniline derivatives such as 2-phenylsulfanylaniline. OYSI maintains reliable supply chains for this specialized intermediate to support European fine chemical and pharmaceutical manufacturing requirements.
Safety & Classification
Skin Sens. 1; Aquatic Chronic 2
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
Skin Contact
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 Number | 3077 |
| ADR Class | 9 |
| Packing Group | III |
| Tunnel Code | - |
| Proper Shipping Name | Methyl-2-(2-nitrobenzyliden)-acetoacetat |
| Marine Pollutant | No |
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 substance belongs to the class of nitrophenyl derivatives and has a molecular weight of 249.22 g/mol. 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 chemical compound with a molecular weight of 249.22 g/mol and formula C12H11NO5. The presence of nitrophenyl and ester functional groups influences its physical properties. Specific data regarding appearance, melting point, boiling point, and solubility characteristics should be obtained from technical datasheets for precise handling and application requirements.
What is methyl 2-[(2-nitrophenyl)methylidene]-3-oxobutanoate used for?
Methyl 2-[(2-nitrophenyl)methylidene]-3-oxobutanoate is primarily used as an intermediate in organic synthesis and pharmaceutical research. Its nitrophenyl structure makes it valuable for developing various chemical compounds and active pharmaceutical ingredients. The compound may also find applications in specialty chemical manufacturing, research laboratories, and as a building block for more complex molecular structures in industrial chemistry.
How to handle methyl 2-[(2-nitrophenyl)methylidene]-3-oxobutanoate safely?
Methyl 2-[(2-nitrophenyl)methylidene]-3-oxobutanoate must be handled with appropriate personal protective equipment due to its skin sensitizing properties. Wear protective gloves, safety goggles, and suitable protective clothing. Ensure adequate ventilation in work areas and avoid direct skin contact. Follow GHS07 pictogram warnings and implement proper hygiene measures. Personnel should be trained on safe handling procedures before working with this substance.
How to store methyl 2-[(2-nitrophenyl)methylidene]-3-oxobutanoate correctly?
Methyl 2-[(2-nitrophenyl)methylidene]-3-oxobutanoate should be stored in a cool, dry, well-ventilated area away from incompatible materials. Keep containers tightly closed and protected from light and moisture. Due to its skin sensitizing properties, storage areas must be clearly labeled and access restricted to trained personnel. Ensure compliance with local storage regulations and maintain appropriate spill containment measures.
What to do in case of contact with methyl 2-[(2-nitrophenyl)methylidene]-3-oxobutanoate?
In case of skin contact with methyl 2-[(2-nitrophenyl)methylidene]-3-oxobutanoate, immediately remove contaminated clothing and wash the affected area thoroughly with soap and water for at least 15 minutes. For eye contact, rinse immediately with clean water for 15 minutes. If inhaled, move to fresh air. Seek medical attention if irritation persists or allergic reactions develop, as this substance is a known skin sensitizer.
How to dispose of methyl 2-[(2-nitrophenyl)methylidene]-3-oxobutanoate appropriately?
Methyl 2-[(2-nitrophenyl)methylidene]-3-oxobutanoate must be disposed of according to local and national hazardous waste regulations. Due to its aquatic chronic toxicity classification, prevent release to water systems. Contact licensed waste disposal companies specialized in chemical waste management. Never dispose of this substance through regular waste streams or sewage systems. Maintain proper documentation of disposal activities as required by environmental regulations.
How to transport methyl 2-[(2-nitrophenyl)methylidene]-3-oxobutanoate?
Methyl 2-[(2-nitrophenyl)methylidene]-3-oxobutanoate is classified as ADR Class 9 (Miscellaneous dangerous goods), Packing Group III. Transport must comply with ADR regulations for Class 9 substances, requiring appropriate packaging, labeling, and documentation. Use UN-approved packaging and ensure proper marking with GHS pictograms GHS07 and GHS09. Drivers must have appropriate ADR training and vehicles must carry required safety equipment.
Is methyl 2-[(2-nitrophenyl)methylidene]-3-oxobutanoate subject to specific regulations?
Methyl 2-[(2-nitrophenyl)methylidene]-3-oxobutanoate is subject to European REACH and CLP regulations due to its hazard classification as Skin Sens. 1 and Aquatic Chronic 2. It is not currently listed as a Substance of Very High Concern (SVHC). Companies must comply with safety data sheet requirements, proper labeling with Warning signal word, and appropriate risk management measures. Registration may be required depending on import/manufacturing volumes.
Where to buy methyl 2-[(2-nitrophenyl)methylidene]-3-oxobutanoate in Europe?
Methyl 2-[(2-nitrophenyl)methylidene]-3-oxobutanoate is available through OYSI, a specialized European distributor of technical chemicals. OYSI provides this compound with proper documentation, safety data sheets, and regulatory compliance support. As a professional chemical distributor, OYSI ensures quality products meeting European standards and can assist with technical specifications, safety requirements, and logistics for industrial customers across Europe.
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Data Sources
Classification per CLP Regulation (EC) No 1272/2008. Data from ECHA and PubChem.