[ CAS No. 60468-54-4 ]

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2D
Chemical Structure| 60468-54-4
Chemical Structure| 60468-54-4
Structure of 60468-54-4

Quality Control of [ 60468-54-4 ]

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Related Doc. of [ 60468-54-4 ]

SDS

Product Details of [ 60468-54-4 ]

CAS No. :60468-54-4MDL No. :MFCD00007165
Formula :C8H8ClNO2Boiling Point :-
Linear Structure Formula :-InChI Key :-
M.W :185.61Pubchem ID :-
Synonyms :

Computed Properties of [ 60468-54-4 ]

TPSA : - H-Bond Acceptor Count : -
XLogP3 : - H-Bond Donor Count : -
SP3 : - Rotatable Bond Count : -

Safety of [ 60468-54-4 ]

Signal Word:DangerClass8
Precautionary Statements:P261-P280-P305+P351+P338-P310UN#:3261
Hazard Statements:H314-H335Packing Group:
GHS Pictogram:

Application In Synthesis of [ 60468-54-4 ]

  • Downstream synthetic route of [ 60468-54-4 ]

[ 60468-54-4 ] Synthesis Path-Downstream   1~10

  • 1
  • [ 83-41-0 ]
  • [ 54915-42-3 ]
  • 2,3-bis(chloromethyl)nitrobenzene [ No CAS ]
  • 2-(chloromethyl)-3-(dichloromethyl)nitrobenzene [ No CAS ]
  • [ 60468-54-4 ]
YieldReaction ConditionsOperation in experiment
11.1%Chromat.; 4.5%Chromat.; 15%Chromat. With chlorine; In chloroform; at 25℃; for 7.5h;Inert atmosphere; UV-irradiation; In a reaction vessel, 1.00 g (0.0066 mol) of 2,3-dimethylnitrobenzene and 61.0 g of chloroform were placed and followed by replacement with nitrogen. Subsequently, while bubbling chlorine gas at 25 C., the reaction vessel was irradiated with UV light for 7.5 hours using a 100 W high-pressure UV lamp. The reaction mixture was sampled and subjected to GC analysis. As a result, the area percentages were as follows. 2,3-Dimethylnitrobenzene: 15.5% 2-(chloromethyl)-3-methylnitrobenzene: 11.1% 3-(chloromethyl)-2-methylnitrobenzene: 15.0% 2,3-Bis(chloromethyl)nitrobenzene: 4.5% 2-(chloromethyl)-3-(dichloromethyl)nitrobenzene: Traces
  • 2
  • [ 141-97-9 ]
  • [ 60468-54-4 ]
  • [ 946130-08-1 ]
YieldReaction ConditionsOperation in experiment
The ethyl acetoacetate (37.4, 294mmol) in THF (600) suspension of sodium hydride (65%, 10.8g) was added at 0C , and the mixture was stirred for 30 minutes at 0C . (68.7g, 294mmol) this 1-bromomethyl-2-fluoro-3-nitrobenzene (compound 1a-1)dropwise at 0C in THF (400) solution, and the reaction mixture was stirred at room temperature overnight. After that, half mixture was poured into 0.5N hydrochloric acid, and extracted with ethyl acetate. The organic extract was washed with saturated aqueous sodium chloride, dried over magnesium sulfate. And, obtaining a crude product by concentration under reduced pressure, it was purified by column chromatography (ethyl acetate: 3: 1 = hexane) to give the title compound as a yellow oil (52.2g, 63%).The title compound was synthesized under the same conditions as in themanufacturing example for compound 1c-2, except that[60468-54-4]1-chloromethyl-2-methyl-3-nitrobenzene was used instead of1-bromomethyl-2-fluoro-3-nitrobenzene
  • 3
  • ethyl 1-(4-methyl-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-7-yl)-2,4-dioxo-1,2,3,4-tetrahydropyrimidine-5-carboxylate [ No CAS ]
  • [ 60468-54-4 ]
  • ethyl 3-(2-methyl-3-nitrobenzyl)-1-(4-methyl-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-7-yl)-2,4-dioxo-1,2,3,4-tetrahydropyrimidine-5-carboxylate [ No CAS ]
YieldReaction ConditionsOperation in experiment
218 mg With potassium carbonate; potassium iodide; In acetonitrile; at 60℃; for 41.0h; 200 mg (0.58 mmol) of ethyl 1-(4-methyl-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-7-yl)-2,4-dioxo-1,2,3,4-tetrahydropyrimidine-5-carboxylate from Example 119A were initially charged in acetonitrile (7.5 ml). 108 mg (0.58 mmol) of [60468-54-4]2-methyl-3-nitrobenzyl chloride, 160 mg (1.16 mmol) of potassium carbonate and 48 mg (0.29 mmol) of potassium iodide were added and the mixture was stirred at 60 C. for 41 h. The mixture cooled to RT was separated completely by preparative HPLC (Method 8) and the isolated product was dried under HV. This gave 218 mg (75% of theory) of the title compound. LC-MS (Method 3): Rt=1.13 min; m/z=495 (M+H)+. 1H NMR (400 MHz, DMSO-d6): delta [ppm]=1.22 (t, 3H), 2.41 (s, 3H), 4.21 (q, 2H), 3.30 (s, partly concealed by water signal, 3H), 4.71 (s, 2H), 5.06 (s, 2H), 7.22-7.32 (m, 3H), 7.36 (t, 1H), 7.41 (d, 1H), 7.72 (d, 1H), 8.38 (s, 1H).
  • 4
  • [ 60468-54-4 ]
  • [ 58-61-7 ]
  • [ 40896-45-5 ]
  • 5
  • [ 60468-54-4 ]
  • [ 1439397-57-5 ]
  • 6
  • [ 60468-54-4 ]
  • [ 1379262-09-5 ]
  • 7
  • [ 60468-54-4 ]
  • [ 902131-32-2 ]
  • 8
  • [ 60468-54-4 ]
  • [ 219312-27-3 ]
  • 9
  • [ 773837-37-9 ]
  • [ 60468-54-4 ]
  • [ 23876-14-4 ]
YieldReaction ConditionsOperation in experiment
85% In ethanol; water; at 90℃; for 4.0h; To a solution of 1076(1.8g, lOmmmol) in ethanol/water (40mL/20mL) was added sodium cyanide (0.98g, 20mmol). The resulting mixture was stirred at 90 C for 4hr before it was cooled to 0 C. Solid separated was filtered, washed with water and dried at high vacuum overnight to afford 1077(1.5g, 85% yield).
  • 10
  • [ 60468-54-4 ]
  • [ 1153081-32-3 ]
YieldReaction ConditionsOperation in experiment
With hydrazine hydrate; In ethanol; for 1.5h;Reflux; SYNTHESIS EXAMPLE 43-1 To an ethanol solution (100 mL) of hydrazine hydrate (6.74 g), an ethanol solution (20 mL) of [60468-54-4]2-methyl-3-nitrobenzylchloride (5.00 g) was added for 30 minutes while heating to reflux, and the mixture was further heated to reflux for 1 hour. After left to cool at room temperature, the solvent was distilled off, and the residue was dissolved in ethyl acetate, washed sequentially with water and saturated brine, and dried over anhydrous sodium sulfate. The solvent was distilled off to obtain (2-methyl-3-nitrobenzyl)hydrazine (3.72 g). 1H-NMR (CDCl3, delta ppm): 2.48 (3H, s), 2.94-3.21 (3H, m), 4.01 (2H, s), 7.31 (1H, dd), 7.55 (1H, d), 7.70 (1H, d).
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