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110100-00-0

110100-00-0 Structure

110100-00-0 Structure
IdentificationBack Directory
[Name]

Ethanone, 1-(2-chloro-5-pyrimidinyl)- (9CI)
[CAS]

110100-00-0
[Synonyms]

1-(2-Chloropyrimidin-5-yl)
5-Acetyl-2-chloropyrimidine
1-(2-Chloro-5-pyrimidyl)ethanone
[1-(2-ChloropyriMidin-5-yl)etanone
1-(2-Chloro-pyriMidin-5-yl)-ethanone
Ethanone, 1-(2-chloro-5-pyrimidinyl)-
Ethanone, 1-(2-chloro-5-pyrimidinyl)- (9CI)
[Molecular Formula]

C6H5ClN2O
[MDL Number]

MFCD10697144
[MOL File]

110100-00-0.mol
[Molecular Weight]

156.57
Chemical PropertiesBack Directory
[Melting point ]

92 °C
[Boiling point ]

307.9±15.0 °C(Predicted)
[density ]

1.311±0.06 g/cm3(Predicted)
[storage temp. ]

under inert gas (nitrogen or Argon) at 2-8°C
[pka]

-3.29±0.22(Predicted)
[Appearance]

Off-white to light yellow Solid
Hazard InformationBack Directory
[Uses]

5-Acetyl-2-chloropyrimidine is a useful building block used in the synthesis of 5-pyrimidinyl ketones with Mn(II) reagents.
[Synthesis]

2-chloro-5-(1-ethoxyethenyl)Pyrimidine

122372-20-7

Ethanone, 1-(2-chloro-5-pyrimidinyl)- (9CI)

110100-00-0

The general procedure for the synthesis of 1-(2-chloropyrimidin-5-yl)ethanone from the compound (CAS: 122372-20-7) is as follows: 1M hydrochloric acid (122 mL, 1.5 eq.) was slowly added to a solution of tetrahydrofuran (200 mL) containing Example 72-1 (15 g, 81.25 mmol, 1.0 eq.). The reaction mixture was stirred at 20 °C for 2 hours. Upon completion of the reaction, the solvent was removed by concentration under reduced pressure and the residue was partitioned between saturated aqueous sodium bicarbonate solution (150 mL) and ethyl acetate (100 mL). The organic layer was separated and washed with brine (50 mL x 3) and subsequently dried over anhydrous sodium sulfate. After filtration, the organic phase was concentrated under reduced pressure to give the crude product. The crude product was purified by column chromatography (silica gel as stationary phase and petroleum ether/ethyl acetate = 10/1 to 5/1 as eluent) to give 1-(2-chloropyrimidin-5-yl)ethanone (10 g, 79% yield) as a light yellow solid. The product was characterized by 1H NMR (400 MHz, CDCl3): δ 9.10 (s, 2H), 2.64 (s, 3H).

[References]

[1] Bioorganic and Medicinal Chemistry, 2005, vol. 13, # 11, p. 3705 - 3720
[2] Acta Chemica Scandinavica, 1989, vol. 43, # 1, p. 62 - 68
[3] Patent: WO2018/218251, 2018, A1. Location in patent: Paragraph 00497
[4] Patent: WO2010/127152, 2010, A2. Location in patent: Page/Page column 78-80
[5] Patent: WO2017/176812, 2017, A1. Location in patent: Paragraph 0261
Spectrum DetailBack Directory
[Spectrum Detail]

Ethanone, 1-(2-chloro-5-pyrimidinyl)- (9CI)(110100-00-0)1HNMR
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