(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
(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)
Safety
- HS Code
- 2918.30.3000
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.
N-Bromosuccinimide Price
- Product number
- N0875
- Product name
- 4-Nitrobenzyl Acetoacetate
- Purity
- >98.0%(HPLC)
- Packaging
- 5g
- Price
- $20
- Updated
- 2025/07/31
- Product number
- N0875
- Product name
- 4-Nitrobenzyl Acetoacetate
- Purity
- >98.0%(HPLC)
- Packaging
- 25g
- Price
- $67
- Updated
- 2025/07/31
- Product number
- N495430
- Product name
- 4-Nitrobenzyl Acetoacetate
- Packaging
- 25g
- Price
- $85
- Updated
- 2021/12/16
- Product number
- O365
- Product name
- 4-Nitrobenzyl Acetoacetate
- Packaging
- 100g
- Price
- $45
- Updated
- 2021/12/16
- Product number
- O365
- Product name
- 4-Nitrobenzyl Acetoacetate
- Packaging
- 25g
- Price
- $18
- Updated
- 2021/12/16
(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
- 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
- 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
- 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