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[ CAS No. 2901-13-5 ]

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Chemical Structure| 2901-13-5
Chemical Structure| 2901-13-5
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CAS No. :2901-13-5 MDL No. :MFCD03844687
Formula : C12H16O2 Boiling Point : 249.5°C at 760 mmHg
Linear Structure Formula :- InChI Key :-
M.W :192.25 g/mol Pubchem ID :232036
Synonyms :

Safety of [ 2901-13-5 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H315-H319-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 2901-13-5 ]

  • Upstream synthesis route of [ 2901-13-5 ]
  • Downstream synthetic route of [ 2901-13-5 ]

[ 2901-13-5 ] Synthesis Path-Upstream   1~11

  • 1
  • [ 64-17-5 ]
  • [ 826-55-1 ]
  • [ 2901-13-5 ]
YieldReaction ConditionsOperation in experiment
96%
Stage #1: With thionyl chloride In dichloromethane for 15 h; Reflux
Example 1: Synthesis of 2,2-dimethylphenylacetic acid ethyl ester
In a 10L reaction flask, add 2,2-dimethylphenylacetic acid(500g, 3.1mol), 2.5L methylene chloride solution. Stir at room temperature. Add thionyl chloride (750g, 6.3mol). Warmed the reaction system to reflux and react for 15H. Then slowly add dropwise 400mL of absolute ethanol and stir for some time. until the reaction was complete by TLC after adjusted to pH 9-10 with NaOHsolution, divided the organic layer was washed twice with saturated sodiumbicarbonate, and saturated sodium chloride twice and dried and concentrated togive 2,2-dimethylphenylacetic acid ethyl ester 560g, 96percent).
31 g Reflux 1) the α,α-dimethyl-phenylacetic acid is dissolved in ethanol in water-free, α, α-dimethylphenyl acetic acid in the molar concentration of anhydrous ethanol is 1.5-2mol/L, then adding equivalent to α, α-dimethyl benzyl acetic acid weight 2-3percent solid loading a heteropolyacid catalyst PW12/SiO2, reflux reaction 2-3h, separating the catalyst, reducing pressure and evaporating ethanol filtrate, the residue is dissolved in dichloromethane, are sequentially water, saturated sodium bicarbonate aqueous solution and water, anhydrous magnesium sulphate dried after-filtration, filtrate reducing pressure and evaporating the solvent, the residue is distilled under reduced pressure to continue, collecting the fraction 130-133° C/85kPa, shall be colorless transparent liquid α, α-dimethylphenyl acetic acid ethyl ester;
Reference: [1] Patent: CN104276952, 2016, B, . Location in patent: Paragraph 0027; 0028
[2] MedChemComm, 2013, vol. 4, # 2, p. 367 - 370
[3] Tetrahedron, 2009, vol. 65, # 2, p. 456 - 460
[4] Journal of the American Chemical Society, 1968, vol. 90, p. 2082 - 2096
[5] Indian Journal of Chemistry - Section B Organic and Medicinal Chemistry, 2001, vol. 40, # 8, p. 717 - 718
[6] Patent: CN103333100, 2016, B, . Location in patent: Paragraph 0017; 0018
  • 2
  • [ 101-97-3 ]
  • [ 2901-13-5 ]
YieldReaction ConditionsOperation in experiment
73%
Stage #1: With sodium hexamethyldisilazane In tetrahydrofuran for 0.75 h;
Stage #2: With methyl iodide In tetrahydrofuran at 20℃; for 0.75 h;
To a solution of ethyl phenylacetate (32.8 g, 200 mmol) in THF (tetrahydrofurane) (1000 mL) under argon was added sodium bistrimethylsilylamide (2M in THF, 100 mL). After 45 minutes, methyl iodide (13 mL) was added over 15 minutes and the mixture was stirred at rt (room temperature) for 30 minutes. Additional sodium bistrimethylsilylamide (2M in THF, 100 mL) was added, followed, after 30 minutes, by methyl iodide (14 mL). After 30 minutes the mixture was diluted with hexane and washed with water. The organic phase was dried, filtered and evaporated to give (1'-ethoxycarbonyl-1'-methyl)ethylbenzene (28.0 g, 146 mmol, 73percent).
Reference: [1] Patent: EP1171113, 2004, B1, . Location in patent: Page 15
  • 3
  • [ 64-17-5 ]
  • [ 611-70-1 ]
  • [ 2901-13-5 ]
YieldReaction ConditionsOperation in experiment
80% at 20℃; for 5 h; General procedure: To a solution of 4’-methoxypropiophenone (328 mg, 2.0 mmol) in ethanol/triethyl orthoformate (2 mL/8 mL) was added 70percent perchloric acid (173 μL, 2.0 mmol), followed by addition of thallium(III) p-tosylate (1.44 g, 2.0 mmol) at 0 °C. The reaction mixture was stirred for 1.5 h between 0 °C and room temperature. The solvents were evaporated off under reduced pressure, and the residue was dissolved in methylene chloride (20 mL). The white precipitate was filtered off, and the resulting yellow solution was poured into saturated NaHCO3 solution (30 mL) and extracted with methylene chloride (3 × 20 mL). The combined organic layers were dried over anhydrous MgSO4, filtered, and concentrated in vacuo. The residue was purified by vacuum distillation using a Kugelrohr apparatus to give 4g (391 mg, 94percent) as a colorless liquid.
Reference: [1] Journal of the Korean Chemical Society, 2017, vol. 61, # 3, p. 125 - 128
  • 4
  • [ 101-97-3 ]
  • [ 74-88-4 ]
  • [ 2901-13-5 ]
Reference: [1] Journal of Medicinal Chemistry, 2001, vol. 44, # 15, p. 2421 - 2431
[2] Tetrahedron Letters, 1977, p. 653 - 656
[3] Helvetica Chimica Acta, 1971, vol. 54, p. 868 - 897
[4] Journal of the American Chemical Society, 1982, vol. 104, # 25, p. 7196 - 7204
  • 5
  • [ 801301-34-8 ]
  • [ 591-50-4 ]
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Reference: [1] Chemistry - A European Journal, 2011, vol. 17, # 19, p. 5272 - 5280
  • 6
  • [ 2510-99-8 ]
  • [ 74-88-4 ]
  • [ 2901-13-5 ]
Reference: [1] Journal of Medicinal Chemistry, 2002, vol. 45, # 14, p. 2994 - 3008
  • 7
  • [ 1195-98-8 ]
  • [ 2901-13-5 ]
Reference: [1] Journal of the American Chemical Society, 1968, vol. 90, p. 2082 - 2096
  • 8
  • [ 101-97-3 ]
  • [ 74-88-4 ]
  • [ 826-55-1 ]
  • [ 2901-13-5 ]
Reference: [1] Pesticide Science, 1999, vol. 55, # 8, p. 850 - 856
  • 9
  • [ 1070-89-9 ]
  • [ 101-97-3 ]
  • [ 74-88-4 ]
  • [ 2901-13-5 ]
Reference: [1] Patent: US6156784, 2000, A,
  • 10
  • [ 2901-13-5 ]
  • [ 100510-65-4 ]
Reference: [1] MedChemComm, 2013, vol. 4, # 2, p. 367 - 370
  • 11
  • [ 2901-13-5 ]
  • [ 374067-94-4 ]
Reference: [1] Journal of Medicinal Chemistry, 2001, vol. 44, # 21, p. 3369 - 3377
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