4-Nitrobenzyl 3-oxobutanoate

Basic Information

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CAS Number

61312-84-3

Molecular Formula

C11H11NO5

Molecular Weight

237.21 g/mol

Chemical Classification

Basic Chemical Raw Materials Organic Chemicals Carboxylic Acids

Basic Chemical Raw Materials Organic Chemicals Ketones

Basic Chemical Raw Materials Organic Chemicals Esters

Basic Chemical Raw Materials Organic Chemicals Ethers

Fine Chemicals Dyes and Pigments Organic Dyes

Fine Chemicals Surfactants Anionic Surfactants

Basic Physical Properties

Melting Point

42.0 to 46.0 deg-C

Boiling Point

376.5°C at 760 mmHg

Density

1.3±0.1 g/cm3

Flash Point

170.5±24.3 °C

Refractive Index

1.542

Vapor Pressure

0.0±0.9 mmHg at 25°C

SMILES

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CC(=O)CC(=O)OCC1=CC=C(C=C1)[N+](=O)[O-]

InChI

InChI=1S/C11H11NO5/c1-8(13)6-11(14)17-7-9-2-4-10(5-3-9)12(15)16/h2-5H,6-7H2,1H3

InChIKey

KQPGVCMZXFBYMM-UHFFFAOYSA-N

LogP

2.14030

Complexity

302

Safety Information

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GHS Hazard Pictograms

H341

Hazard Statement

H341 Suspected of causing genetic defects
Germ cell mutagenicity

Synonyms & References

English

CS-W012860
p-nitrobenzyl acetoacetate
MFCD00799237
3-trifluoromethylpropionanilide
SCHEMBL5765803
AS-15175
4-Nitrobenzyl acetoacetate
N0875
4-nitrobenzyl 3-oxobutanoate
SY036167
61312-84-3
E78113
FT-0640743
Butanoic acid, 3-oxo-, (4-nitrophenyl)methyl ester
AMY41282
(4-nitrophenyl)methyl 3-oxobutanoate
KQPGVCMZXFBYMM-UHFFFAOYSA-N
Acetoacetic Acid 4-Nitrobenzyl Ester
A833153
DTXSID90375411
AKOS015890400
4-Nitrobenzyl 3-oxobutanoate
PNBATAT
P-NITRO BENZYL ACETOACETATE
PARA NITRO BENZYL ACETOACETATE
4-NITROBENZYL ACETOACETATE
2-NitroiMidazole
AK111412
KSC493O5D
Acetoacetic acid 4-nitrobenzyl
CN0012

MDL Number

MFCD00799237

Customs Code

2918300090

FAQ

What are the physical and chemical properties of 4-Nitrobenzyl 3-oxobutanoate (CAS: 61312-84-3)?

4-Nitrobenzyl 3-oxobutanoate is a crystalline compound with a molecular weight of approximately 268.12 g/mol. It has a solubility of about 0.035 g/L in water. The compound is reactive and susceptible to hydrolysis under basic conditions. It is also sensitive to heat and light, leading to decomposition.

How is 4-Nitrobenzyl 3-oxobutanoate (CAS: 61312-84-3) typically synthesized?

4-Nitrobenzyl 3-oxobutanoate is typically synthesized via a multi-step process involving the formation of a nitrobenzyl ester followed by the introduction of a 3-oxobutanoate moiety. Common methods include the reaction of 4-nitrobenzyl chloroformate with 3-oxobutanoic acid in the presence of a catalytic amount of a base, such as triethylamine, with yields of up to 90%.

What industries use 4-Nitrobenzyl 3-oxobutanoate (CAS: 61312-84-3)?

4-Nitrobenzyl 3-oxobutanoate is used in the pharmaceutical industry for the synthesis of various organic compounds and as a protective group in chemical reactions. It is also utilized in the polymer industry for the modification of polymers and in the semiconductor industry for the development of functional materials and sensors.

What precautions should be taken when handling 4-Nitrobenzyl 3-oxobutanoate (CAS: 61312-84-3)?

When handling 4-Nitrobenzyl 3-oxobutanoate, it is important to use appropriate personal protective equipment (PPE) such as gloves, safety glasses, and a lab coat. Work should be conducted in a well-ventilated area or a fume hood. Spills should be cleaned up immediately using appropriate absorbent materials. Always refer to the Safety Data Sheet (SDS) for detailed information on handling and storage.