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CAS

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(4-Nitrophenyl)methyl 3-oxobutanoate, also known as 4-Nitrobenzyl Acetoacetate, is an organic compound that serves as a reagent in the synthesis of various pharmaceuticals and chemicals. It is characterized by its ester linkage and the presence of a nitro group on the phenyl ring, which can be reduced to an amine group under certain conditions.

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  • 61312-84-3 Structure
  • Basic information

    1. Product Name: (4-Nitrophenyl)methyl 3-oxobutanoate
    2. Synonyms: P-NITRO BENZYL ACETOACETATE;PARA NITRO BENZYL ACETOACETATE;4-NITROBENZYL ACETOACETATE;(4-nitrophenyl)methyl 3-oxobutanoate;4-Nitrobenzyl acetoacetate (30% in toluene);Acetoacetic acid, p-nitrobenzyl ester (30% in toluene);p-Nitrobenzylacetoacetate Solution (30%);Acetoacetic Acid 4-Nitrobenzyl Ester
    3. CAS NO:61312-84-3
    4. Molecular Formula: C11H11NO5
    5. Molecular Weight: 237.21
    6. EINECS: 1806241-263-5
    7. Product Categories: N/A
    8. Mol File: 61312-84-3.mol
  • Chemical Properties

    1. Melting Point: 45 °C
    2. Boiling Point: 376.514 °C at 760 mmHg
    3. Flash Point: 170.471 °C
    4. Appearance: clear liquid
    5. Density: 1.288 g/cm3
    6. Vapor Pressure: 7.21E-06mmHg at 25°C
    7. Refractive Index: 1.542
    8. Storage Temp.: Sealed in dry,Room Temperature
    9. Solubility: Chloroform (Slightly), Methanol (Slightly)
    10. PKA: 10.08±0.46(Predicted)
    11. CAS DataBase Reference: (4-Nitrophenyl)methyl 3-oxobutanoate(CAS DataBase Reference)
    12. NIST Chemistry Reference: (4-Nitrophenyl)methyl 3-oxobutanoate(61312-84-3)
    13. EPA Substance Registry System: (4-Nitrophenyl)methyl 3-oxobutanoate(61312-84-3)
  • Safety Data

    1. Hazard Codes: N/A
    2. Statements: N/A
    3. Safety Statements: N/A
    4. WGK Germany:
    5. RTECS:
    6. HazardClass: N/A
    7. PackingGroup: N/A
    8. Hazardous Substances Data: 61312-84-3(Hazardous Substances Data)

61312-84-3 Usage

Uses

Used in Pharmaceutical Industry:
(4-Nitrophenyl)methyl 3-oxobutanoate is used as a reagent in the preparation of panipenem, a new carbapenem antibiotic for the treatment of inflammation. It is involved in the esterification of nitrobenzyl alcohol, followed by substitution, cyclizations, and hydrogenation to produce the final antibiotic compound.
Used in Chemical Synthesis:
(4-Nitrophenyl)methyl 3-oxobutanoate can be utilized in the synthesis of other organic compounds, such as dyes, pigments, and pharmaceutical intermediates. Its reactivity and functional groups make it a versatile building block in organic chemistry.
Used in Research and Development:
(4-Nitrophenyl)methyl 3-oxobutanoate can also be employed in research and development settings to study the reactivity of nitro groups and ester linkages, as well as to explore new synthetic routes and methodologies in organic chemistry.

Check Digit Verification of cas no

The CAS Registry Mumber 61312-84-3 includes 8 digits separated into 3 groups by hyphens. The first part of the number,starting from the left, has 5 digits, 6,1,3,1 and 2 respectively; the second part has 2 digits, 8 and 4 respectively.
Calculate Digit Verification of CAS Registry Number 61312-84:
(7*6)+(6*1)+(5*3)+(4*1)+(3*2)+(2*8)+(1*4)=93
93 % 10 = 3
So 61312-84-3 is a valid CAS Registry Number.
InChI:InChI=1/C11H11NO5/c1-8(13)6-11(14)17-7-9-2-4-10(5-3-9)12(15)16/h2-5H,6-7H2,1H3

61312-84-3 Well-known Company Product Price

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  • (Code)Product description
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  • TCI America

  • (N0875)  4-Nitrobenzyl Acetoacetate  >98.0%(HPLC)

  • 61312-84-3

  • 5g

  • 590.00CNY

  • Detail
  • TCI America

  • (N0875)  4-Nitrobenzyl Acetoacetate  >98.0%(HPLC)

  • 61312-84-3

  • 25g

  • 1,690.00CNY

  • Detail

61312-84-3SDS

SAFETY DATA SHEETS

According to Globally Harmonized System of Classification and Labelling of Chemicals (GHS) - Sixth revised edition

Version: 1.0

Creation Date: Aug 12, 2017

Revision Date: Aug 12, 2017

1.Identification

1.1 GHS Product identifier

Product name (4-Nitrophenyl)methyl 3-oxobutanoate

1.2 Other means of identification

Product number -
Other names (4-nitrophenyl)methyl 3-oxobutanoate

1.3 Recommended use of the chemical and restrictions on use

Identified uses For industry use only.
Uses advised against no data available

1.4 Supplier's details

1.5 Emergency phone number

Emergency phone number -
Service hours Monday to Friday, 9am-5pm (Standard time zone: UTC/GMT +8 hours).

More Details:61312-84-3 SDS

61312-84-3Relevant articles and documents

Atypical Carbapenem Antibiotics with Improved Activity Against Carbapenemase-Producing Acinetobacter baumannii

-

Paragraph 0021, (2020/11/30)

The following invention deals with the design, preparation, evaluation, and use of carbapenem antibiotics with improved activity, relative to current commercially available carbapenem antibiotics, against infections involving multidrug resistant, carbapen

Nano CuFe2O4: An efficient, magnetically separable catalyst for transesterification of β-ketoesters

Gohain, Mukut,Kumar, Vinod,Van Tonder, Johannes H.,Swart, Hendrik C.,Ntwaeaborwa, Odireleng M.,Bezuidenhoudt, Barend C. B.

, p. 18972 - 18976 (2015/03/04)

The preparation of a variety of β-ketoesters was achieved in high yields from methyl acetoacetate under neutral conditions through the utilization of magnetic CuFe2O4 nanoparticles as catalyst. Recycling of the catalyst was performed up to eight times without significant loss in activity. The catalyst was characterized using XRD, XPS, SEM and TEM techniques.

Metal salts as novel catalysts for efficient transesterification of β-ketoesters

Bandgar,Sadavarte,Uppalla

, p. 2063 - 2066 (2007/10/03)

Ethyl/methyl β-ketoesters with alcohols in presence of catalytic amount of anhydrous metal salts (FeSO4, CuSO4) undergo smooth transesterification.

Conversion of enamines, enamides and triazoles by trithiazyl trichloride into 1,2,5-thiadiazoles

Rees,Yue

, p. 662 - 667 (2007/10/03)

Trithiazyl trichloride 1 converts primary and secondary enamines, enamides and 1,2,3-triazoles into 1,2,5-thiadiazoles. These mild reactions provide one-pot routes to various alkyl, aryl, functional and quaternary 1,2,5-thiadiazoles, in moderate to good yields. The trimer 1 reacts as a 1,2-bis-electrophile adding an N-S unit across C=C-N. For primary enamines 15N-labelling reveals an additional, minor pathway in which N-S-N is added across C=C, with elimination of the enamine nitrogen. With N-alkylated enamines the alkyl group is retained in a quaternised thiadiazole, but this can be dealkylated in situ. Enamides react similarly but with spontaneous N-deacylation. 1,2,3-Triazoles with electron withdrawing groups to stabilise their acyclic diazoimine tautomers also give 1,2,5-thiadiazoles, with loss of dinitrogen. Mechanisms are proposed for these new reactions.

Solvent-free microwave-assisted organic reactions prepation of β-keto esters

Gianotti, Massimo,Martelli, Giorgio,Spunta, Giuseppe,Campana, Eileen,Panunrio, Mauro,Mendozza, Monica

, p. 1725 - 1730 (2007/10/03)

Microwave technique has been utilised in the preparation of β-keto esters. Two different procedures are described: transesterification of β- keto esters and ring opening of 2,2,6-trimethyl-1,3-dioxin-4-one.

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