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ChemicalBook--->CAS DataBase List--->21575-91-7

21575-91-7

21575-91-7 Structure

21575-91-7 Structure
IdentificationMore
[Name]

3-(3-BROMO-PHENYL)-3-OXO-PROPIONIC ACID ETHYL ESTER
[CAS]

21575-91-7
[Synonyms]

3-(3-BROMO-PHENYL)-3-OXO-PROPIONIC ACID ETHYL ESTER
ETHYL 3-(3-BROMOPHENYL)-3-OXOPROPANOATE
ETHYL (3-BROMOBENZOYL)ACETATE
[Molecular Formula]

C11H11BrO3
[MDL Number]

MFCD03424812
[Molecular Weight]

271.11
[MOL File]

21575-91-7.mol
Chemical PropertiesBack Directory
[Boiling point ]

255-256 °C(lit.)
[density ]

1.416 g/mL at 25 °C(lit.)
[refractive index ]

n20/D 1.565(lit.)
[Fp ]

>230 °F
[storage temp. ]

Sealed in dry,Room Temperature
[pka]

9.91±0.46(Predicted)
[Appearance]

Light brown to reddish brown Liquid
[CAS DataBase Reference]

21575-91-7(CAS DataBase Reference)
Safety DataBack Directory
[Symbol(GHS) ]


GHS07
[Signal word ]

Warning
[Hazard statements ]

H335-H319-H315
[Precautionary statements ]

P264-P280-P302+P352-P321-P332+P313-P362-P264-P280-P305+P351+P338-P337+P313P
[WGK Germany ]

3
Hazard InformationBack Directory
[Uses]

Reactant involved in synthesis of:
  • Aroylbenzoxepinones for analgesic activity
  • (Heteroaryl)(carboxamido)arylpyrrole derivatives with Cdc7 kinase inhibitory activity
  • Cambinol analogs for sirtuin inhibition and antitumor activity
  • TunePhos-type diphosphine ligands via asymmetric hydrogenation
[Synthesis]

ETHYL 3-BROMOBENZOATE

24398-88-7

Ethyl acetate

141-78-6

3-(3-BROMO-PHENYL)-3-OXO-PROPIONIC ACID ETHYL ESTER

21575-91-7

A solution of 1.3 M LHMDS (25 mL, 32.7 mmol) in THF (10 mL) was stirred at -78 °C and under an inert atmosphere, and ethyl acetate (1.9 g, 21.8 mmol) was added slowly. After stirring for 15 min, ethyl 3-bromobenzoate (5 g, 21.8 mmol) was added and stirring was continued for 2 hours. The reaction progress was monitored by TLC. Upon completion of the reaction, the reaction was quenched with 10 mL of saturated aqueous NH4Cl and extracted with ethyl acetate (3 x 20 mL). The organic phases were combined, dried with anhydrous Na2SO4 and concentrated under reduced pressure to obtain the crude product. The crude product was purified by silica gel column chromatography with 4% ethyl acetate/hexane as eluent to afford the target compound, ethyl 3-bromobenzoylacetate (4.5 g, 76.9%) as a mixture of enol forms in the form of a brown oil.1H NMR (500 MHz, CDCl3): δ 8.07 (s, 1H), 7.86 (d, J=7.5 Hz, 1H), 7.73 -7.69 (m, 1H), 7.37 (t, J=7.0Hz, 1H), 4.28-4.26 (m, 2H), 3.92 (s, 2H), 1.24 (t, J=6.2Hz, 3H).MS (ESI): m/z 298.8 [M-1].

[References]

[1] Patent: WO2015/191630, 2015, A1. Location in patent: Paragraph 00457
[2] Bioorganic and Medicinal Chemistry, 2003, vol. 11, # 13, p. 2991 - 3013
Spectrum DetailBack Directory
[Spectrum Detail]

3-(3-BROMO-PHENYL)-3-OXO-PROPIONIC ACID ETHYL ESTER(21575-91-7)1HNMR
3-(3-BROMO-PHENYL)-3-OXO-PROPIONIC ACID ETHYL ESTER(21575-91-7)IR
Well-known Reagent Company Product InformationBack Directory
[Sigma Aldrich]

21575-91-7(sigmaaldrich)
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