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[ CAS No. 116070-39-4 ]

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Chemical Structure| 116070-39-4
Chemical Structure| 116070-39-4
Structure of 116070-39-4 * Storage: {[proInfo.prStorage]}

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Alternatived Products of [ 116070-39-4 ]

Product Details of [ 116070-39-4 ]

CAS No. :116070-39-4 MDL No. :MFCD16652409
Formula : C9H7F3O Boiling Point : -
Linear Structure Formula :- InChI Key :-
M.W :188.15 g/mol Pubchem ID :-
Synonyms :

Safety of [ 116070-39-4 ]

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

Application In Synthesis of [ 116070-39-4 ]

  • Downstream synthetic route of [ 116070-39-4 ]

[ 116070-39-4 ] Synthesis Path-Downstream   1~5

  • 1
  • [ 116070-39-4 ]
  • [ 75-16-1 ]
  • [ 880093-98-1 ]
YieldReaction ConditionsOperation in experiment
Stage #1: 3-methyl-5-(trifluoromethyl)benzaldehyde; methylmagnesium bromide In diethyl ether at -78 - 0℃; for 0.5h; Stage #2: With water; ammonium chloride In diethyl ether 198.2 (3R,4S)-1-Benzyl-4-(1-[3-methyl-5-(trifluoromethyl)phenyl]ethoxy}-3-phenylpiperidine (Step 2) To a solution of the compound obtained in Step 1 (26.0 g) in Et2O (60 mL) was added 3 mol/L methyl magnesium bromide/Et2O solution (60 mL) at -78° C. and the mixture was stirred at 0° C. for 30 min. The reaction mixture was poured into aqueous ammonium chloride, and the product was extracted with ethyl acetate. The organic layer was washed with brine and dried, and the solvent was evaporated under reduced pressure. The obtained residue was purified by silica gel column chromatography (ethyl acetate:hexane=1:20) to give 1-[3-methyl-5-(trifluoromethyl)phenyl]ethanol (26.8 g) as a colorless oil. 1H-NMR(CDCl3):δ1.51(3H,d,J=6.6 Hz), 1.85(1H,d,J=3,6 Hz), 2.42(3H,s), 4.89-4.97(1H,m), 7.36(1H,s like), 7.37(1H,s like), 7,43(1H,s like)
  • 2
  • [3-methyl-5-(trifluoromethyl)benzyl]amine [ No CAS ]
  • [ 116070-39-4 ]
YieldReaction ConditionsOperation in experiment
Stage #1: [3-methyl-5-(trifluoromethyl)benzyl]amine With hexamethylenetetramine In water; acetic acid at 110℃; for 4h; Stage #2: With hydrogenchloride In water; acetic acid at 110℃; for 0.5h; Stage #3: With sodium hydroxide; water 198.1 Example 198; (3R,4S)-1-Benzyl-4-(1-[3-methyl-5-(trifluoromethyl)phenyl]ethoxy}-3-phenylpiperidine; (Step 1); To a mixed solution of [3-methyl-5-(trifluoromethyl)benzyl]amine (9.45 g) synthesized by a known method (U.S. Pat. No. 6,337,344) in acetic acid (20 ml) and water (6 ml) was added hexamethylenetetramine (7.70 g), and the mixture was stirred at 110° C. for 4 hrs. 6N Hydrochloric acid (20 ml) was added to the reaction solution, and the mixture was stirred at 110° C. for 30 min. The reaction mixture was basified with 2N aqueous sodium hydroxide, and the product was extracted with ethyl acetate. The organic layer was washed with brine and dried, and the solvent was evaporated under reduced pressure. The obtained residue was distilled and purified to give 3-methyl-5-(trifluoromethyl)benzaldehyde (4.90 g) as a colorless oil. boiling point: 42-45° C. (1 mmHg) 1H-NMR(CDCl3):δ2.52(3H,s), 7.69(1H,s like), 7.88(1H,s), 7.94(1H,s), 10.04(1H,s).
  • 3
  • (3-methyl-5-(trifluoromethyl)phenyl)methanol [ No CAS ]
  • [ 79-37-8 ]
  • [ 67-68-5 ]
  • [ 116070-39-4 ]
YieldReaction ConditionsOperation in experiment
In dichloromethane 63 3-Trifluoromethyl-5-methylbenzaldehyde EXAMPLE 63 3-Trifluoromethyl-5-methylbenzaldehyde A solution of oxalyl chloride (2.8 ml) in 20 ml of CH2 Cl2 is treated with a solution of dimethyl sulfoxide (DMSO) (5.0 ml) in 15 ml of CH2 Cl2 at -60° C. as in Example 11. To this mixture is added the 3-trifluoromethyl-5-methylbenzyl alcohol (5.4 g) in CH2 Cl2 (20 ml) followed by 20 ml of triethlyamine. Appropriate reaction conditions and work-up as in Example 11 afforded 3-trifluoromethyl-5-methylbenzaldehyde.
  • 4
  • methanolic KOH [ No CAS ]
  • [ 116070-39-4 ]
  • [ 116070-41-8 ]
YieldReaction ConditionsOperation in experiment
With sodium hydroxide; phosphorus pentachloride; acetic acid In methanol; dichloromethane; chloroform; N,N-dimethyl-formamide 64 3-Trifluoromethyl-5-trichlorovinyltoluene EXAMPLE 64 3-Trifluoromethyl-5-trichlorovinyltoluene The reaction of 3-trifluoromethyl-5-methylbenzaldehyde (5.8 g) and chloroform (3.8 ml) in DMF (20 ml) with 5N methanolic KOH (4.19 ml) as in Example 29 yields the crude trichloromethyl carbinol. This material as a solution in CH2 Cl2 (50 ml) is added to a stirred suspension of PCl5 (4.0 g) in 65 ml of CH2 Cl2 at room temperature. After 15 minutes an additional portion of PCl5 (2.4 g) is added. The reaction condition and work-up is the same as in Example 29. This crude tetrachloro derivative is dissolved in 50 ml of methanol and treated with a solution of NaOH (2.2 g) in methanol (30 ml). The reaction mixture is stirred for 16 hours and then treated with acetic acid to adjust the pH of the mixture to 6. The reaction mixture is concentrated and the residue partitioned between ether and water. The layers are separated and the aqueous phase repeatedly extracted with ether. The combined organic layers are washed with brine, dried with MgSO4, and concentrated under reduced pressure. The crude product is chromatographed on silica gel to yield pure 3-trifluoromethyl-5-trichlorovinyltoluene.
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