ChemicalBook > CAS DataBase List > (4-Nitrophenyl)methyl 3-oxobutanoate

(4-Nitrophenyl)methyl 3-oxobutanoate

Product Name
(4-Nitrophenyl)methyl 3-oxobutanoate
CAS No.
61312-84-3
Chemical Name
(4-Nitrophenyl)methyl 3-oxobutanoate
Synonyms
PNBATAT;4-NITROBENZYL ACETOACETATE;P-NITRO BENZYL ACETOACETATE;4-Nitrobenzyl 3-oxobutanoate;4-NitrobenzylAcetoacetate>PARA NITRO BENZYL ACETOACETATE;(4-nitrophenyl)methyl 3-oxobutanoate;Acetoacetic Acid 4-Nitrobenzyl Ester;Acetoacetic acid p-nitrobenzyl ester;p-Nitrobenzylacetoacetate Solution (30%)
CBNumber
CB7686261
Molecular Formula
C11H11NO5
Formula Weight
237.21
MOL File
61312-84-3.mol
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(4-Nitrophenyl)methyl 3-oxobutanoate Property

Melting point:
45 °C
Boiling point:
376.5±22.0 °C(Predicted)
Density 
1.287±0.06 g/cm3(Predicted)
storage temp. 
Sealed in dry,Room Temperature
solubility 
Chloroform (Slightly), Methanol (Slightly)
form 
Solid
pka
10.08±0.46(Predicted)
color 
Off-White
λmax
267nm(CH2Cl2)(lit.)
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
SMILES
C(OCC1=CC=C([N+]([O-])=O)C=C1)(=O)CC(=O)C
CAS DataBase Reference
61312-84-3(CAS DataBase Reference)
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Safety

HS Code 
2918.30.3000
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Hazard and Precautionary Statements (GHS)

Symbol(GHS)
Signal word
Warning
Hazard statements

H315Causes skin irritation

H319Causes serious eye irritation

Precautionary statements

P264Wash hands thoroughly after handling.

P264Wash skin thouroughly after handling.

P280Wear protective gloves/protective clothing/eye protection/face protection.

P302+P352IF ON SKIN: wash with plenty of soap and water.

P305+P351+P338IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses, if present and easy to do. Continuerinsing.

P332+P313IF SKIN irritation occurs: Get medical advice/attention.

P337+P313IF eye irritation persists: Get medical advice/attention.

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N-Bromosuccinimide Price

TCI Chemical
Product number
N0875
Product name
4-Nitrobenzyl Acetoacetate
Purity
>98.0%(HPLC)
Packaging
5g
Price
$20
Updated
2025/07/31
TCI Chemical
Product number
N0875
Product name
4-Nitrobenzyl Acetoacetate
Purity
>98.0%(HPLC)
Packaging
25g
Price
$67
Updated
2025/07/31
TRC
Product number
N495430
Product name
4-Nitrobenzyl Acetoacetate
Packaging
25g
Price
$85
Updated
2021/12/16
AK Scientific
Product number
O365
Product name
4-Nitrobenzyl Acetoacetate
Packaging
25g
Price
$18
Updated
2021/12/16
AK Scientific
Product number
O365
Product name
4-Nitrobenzyl Acetoacetate
Packaging
100g
Price
$45
Updated
2021/12/16
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(4-Nitrophenyl)methyl 3-oxobutanoate Chemical Properties,Usage,Production

Chemical Properties

White to Light yellow powder to crystal

Uses

4-Nitrobenzyl Acetoacetate acts as a reagent in the preparation of panipenem via esterification of nitrobenzyl alcohol followed by substitution, cyclizations and hydrogenation. Panipenem I is a new carbapenem antibiotic for the treatment of inflammation.

Synthesis

674-82-8

619-73-8

61312-84-3

GENERAL STEPS: 4-Nitrobenzyl alcohol (1.53 g, 10 mmol) was placed in a round bottom flask and dichloromethane (10 mL) was added. Bis(vinylidene) ketone (1.26 g, 15 mmol) was slowly added followed by triethylamine (0.14 mL, 1 mmol) under cooling in an ice bath. The reaction mixture was warmed up to room temperature with continuous stirring for 3 hours. Upon completion of the reaction, it was quenched by the addition of water (10 mL). The organic layer was separated, dried over anhydrous magnesium sulfate, and concentrated under reduced pressure to afford 4-nitrobenzyl acetoacetate (2.30 g, 97% yield). Referring to the method of Example 1, the resulting 4-nitrobenzyl acetoacetate was further reacted to produce ethyl p-nitrobenzyl acetoacetate (2.09 g, 68% yield). The structure of the product was confirmed by 1H NMR (CDCl3) and mass spectrum: 1H NMR (CDCl3) δ 8.25 (d, 2H), 7.53 (s, 1H), 7.51 (d, 2H), 6.57 (s, 1H), 5.27 (s, 2H), 4.21 (s, 2H), 2.54 (s, 3H); MS (M+1): 308.

References

[1] Patent: WO2004/111013, 2004, A1. Location in patent: Page 39-40

(4-Nitrophenyl)methyl 3-oxobutanoate Preparation Products And Raw materials

Raw materials

Preparation Products

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View Lastest Price from (4-Nitrophenyl)methyl 3-oxobutanoate manufacturers

Shaanxi Dideu Medichem Co. Ltd
Product
4-Nitrobenzyl 3-oxobutanoate 61312-84-3
Price
US $0.10-10.00/KG
Min. Order
0.10000000149011612KG
Purity
98%
Supply Ability
200TONS
Release date
2025-08-15
Shaanxi Dideu Medichem Co. Ltd
Product
(4-Nitrophenyl)methyl 3-oxobutanoate 61312-84-3
Price
US $130.00-240.00/g
Min. Order
1g
Purity
99.2%
Supply Ability
20tons
Release date
2025-08-15
Xinxiang Hongqi District Houyuan Trading Co.,Ltd
Product
(4-Nitrophenyl)methyl 3-oxobutanoate 61312-84-3
Price
US $0.00/kg
Min. Order
1kg
Purity
99.0% up
Supply Ability
50 tons per month
Release date
2023-09-12

61312-84-3, (4-Nitrophenyl)methyl 3-oxobutanoateRelated Search:

Methyl acrylate METHYL THIOPHENE-2-CARBOXYLATE Methylparaben 4-Nitrobenzyl chloride Benzyl acetate Acetoacetic Acid Benzyl nicotinate Benzyl formate Benzyl 2-chloroacetate Benzyl benzoate Benzyl chloroformate Acetaminophen BENZYL PHENYLACETATE Methyl acetate 4'-Nitroacetanilide Kresoxim-methyl 4-Nitrobenzoic acid Benzyl Acetoacetate

  • 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
  • 4-Nitrobenzyl 3-oxobutanoate
  • 3-Oxo-butanoic acid (4-nitrophenyl)methyl ester
  • PNBATAT
  • 4-NitrobenzylAcetoacetate&gt
  • Butanoic acid, 3-oxo-, (4-nitrophenyl)methyl ester
  • Acetoacetic acid p-nitrobenzyl ester
  • (4-NITROPHENYL)METHYL 3-OXOBUTANOATE (CAS NO.61312-84-3)
  • Acetoacetic acid p-nitrobenzyl ester (intermediate of imipenem)
  • 61312-84-3
  • C12H13NO4