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[ CAS No. 114973-22-7 ]

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2D
Chemical Structure| 114973-22-7
Chemical Structure| 114973-22-7
Structure of 114973-22-7 *Storage: {[proInfo.prStorage]}

Quality Control of [ 114973-22-7 ]

Related Doc. of [ 114973-22-7 ]

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Alternatived Products of [ 114973-22-7 ]
Alternatived Products of [ 114973-22-7 ]

Product Details of [ 114973-22-7 ]

CAS No. :114973-22-7MDL No. :MFCD00190121
Formula : C7H4F5N Boiling Point : 196°C at 760 mmHg
Linear Structure Formula :-InChI Key :-
M.W :197.11Pubchem ID :-
Synonyms :

Computed Properties of [ 114973-22-7 ]

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

Safety of [ 114973-22-7 ]

Signal Word:DangerClass:6.1
Precautionary Statements:P261-P280-P305+P351+P338-P311UN#:2810
Hazard Statements:H302+H312-H315-H319-H331-H335Packing Group:
GHS Pictogram:

Application In Synthesis of [ 114973-22-7 ]

  • Downstream synthetic route of [ 114973-22-7 ]

[ 114973-22-7 ] Synthesis Path-Downstream   1~7

  • 1
  • [ 114973-22-7 ]
  • [ 541-41-3 ]
  • N-(2,5-difluoro-4-trifluoromethyl-phenyl)-O-ethyl-urethane [ No CAS ]
YieldReaction ConditionsOperation in experiment
With pyridine; In dichloromethane; STR44 With stirring, 11.7 g (104 mmol) of ethyl chloroformate are added to a mixture of 20.5 g (104 mmol) of <strong>[114973-22-7]2,5-difluoro-4-trifluoromethyl-aniline</strong>, 8.5 g of pyridine and 200 ml of dichloromethane which had been cooled to 0 C. The reaction mixture is stirred at 0 C. for 60 minutes and then washed with 2N hydrochloric acid and with water, dried with sodium sulphate and filtered. The filtrate is concentrated under water pump vacuum, the residue is digested with petroleum ether and the crystalline product is isolated by filtration with suction. This gives 26.2 g (93.5% of theory) of N-(2,5-difluoro-4-trifluoromethyl-phenyl)-O-ethyl-urethane of melting point 92 C.
  • 2
  • [ 114973-22-7 ]
  • [ 82019-51-0 ]
  • [ 114973-17-0 ]
YieldReaction ConditionsOperation in experiment
In hexane; toluene; Production example 3 [Production of the present compound (3)] 0.20 Gram of 2,5-difluoro-4-trifluoromethylaniline was dissolved in 4 ml of toluene, and to this solution, a solution of 0.20 g of 2,4,6-trifluorobenzoylisocyanate in 2 ml of toluene was added dropwise with stirring and ice-cooling. After completion of the addition, stirring was continued overnight at room temperature and then 5 ml of hexane was added. The precipitated crystals were collected by filtration and dried to give 0.31 g of N-2,4,6-trifluorobenzoyl-N'-2,5-difluoro-4-trifluoromethylphenylurea as white crystals. m.p. 171.6C Yield 78%
  • 3
  • [ 114973-35-2 ]
  • [ 114973-22-7 ]
YieldReaction ConditionsOperation in experiment
99% With sulfuric acid; In methanol; Production example 2 1.35 Grams of 2,5-difluoro-4-trifluoromethylacetanilide was added to a mixed solvent of 10 ml of 20% sulfuric acid and 10 ml of methanol, followed by stirring under reflux at 80C for 2 hours. The reaction mixture was then cooled and extracted with 50 ml of dichloromethane, and the dichloromethane layer was washed with water and dried over anhydrous sodium sulfate. After removing dichloromethane by evaporation under reduced pressure, the residue obtained was distilled to obtain 1.10 g of 2,5-difluoro-4-trifluoromethylaniline. Yield 99% b.p. 170- 172C/15 mmHg 1H-NMR (solvent, deutero chloroform; internal standard, TMS) δ(ppm) 3.80-4.70 (br., 2H), 6.52 (dd, 1H, J=8.0 Hz, 11.0 Hz), 7.16 (dd, 1H, J=7.5 Hz, 12.0 Hz)
  • 4
  • [ 114973-22-7 ]
  • [ 261945-75-9 ]
YieldReaction ConditionsOperation in experiment
51% With tert.-butylnitrite; copper(ll) bromide; In acetonitrile; at 45℃; for 3h; A slightly yellow solution of 2,5-difluoro-4-(trifluoromethyl)aniline (10.0 ml; 76.708 mmol) in MeCN (90 ml) was treated with copper(ll) bromide (17.133 g; 76.708 mmol), and the green heterogeneous mixture was heated to 45C. A solution of tert-butyl nitrite (10.0 ml; 84.379 mmol) in MeCN (20 ml) was then added dropwise over 30 min., and the resulting mixture was further stirred at 45C for 2h30. The dark-green heterogeneous reaction mixture was allowed to cool to rt, and was directly purified by FC (DCM). After concentration to dryness under reduced pressure, the expected product 1-bromo-2,5-difluoro-4-trifluoromethyl- benzene was obtained as an orange oil (10.290 g; 51 %). LC-MS: tR = 1.07 min.; [M+H]+: no ionisation.
  • 5
  • [ 114973-22-7 ]
  • 1-(benzenesulfonyl)-6-chloro-pyrrolo[2,3-b]pyridine-3-sulfonyl chloride [ No CAS ]
  • 6-chloro-N-[2,5-difluoro-4-(trifluoromethyl)phenyl]-1H-pyrrolo[2,3-b]pyridine-3-sulfonamide [ No CAS ]
YieldReaction ConditionsOperation in experiment
6% With pyridine; at 70.0℃; for 20.0h;Inert atmosphere; Sealed tube; General procedure: In a sealed vial, i-(benzenesulfonyl)-6-chloro-indole-3-sulfonyl chloride XII-19 (i92 mg, 0.49 mmol) was dissolved in pyridine (4 mL) under argon. 2,i,3-benzoxadiazol-5-amine(i35 mg, i mmol) was added and stirred at room temperature overnight. The reaction mixture was evaporated to dryness then the residue was taken into DCM. The organic phase was washed with HCI i N and brine, dried over Mg504 and evaporated. The dark oil residue solidified on standing and was then triturated in ACN/water (8/2), sonicated and filtered, washed with water and dried under vacuum to provide i70 mg of ii(benzenesulfonyl)-N-(2,i ,3-benzoxadiazol-5-yl)-6-chloro-indole-3-sulfonamide 1-201 a as a yellow solid.Yield: 7i%.Basic LCMS Method i (ES-): 487 (M-H)-, iOO % purity.1H NMR (400 MHz, DMSO-d6)ö ii.52(s, iH), 8.99(s, iH), 8.i6-8.iO (m, 2H), 7.98(d, J= i .8 Hz, i H), 7.9i (dd, J = 9.i, 3.2 Hz, 2H), 7.63 (t, J = 7.5 Hz, i H), 7.56 - 7.5i (m, 2H),7.43 - 7.36 (m, 2H), 7.25 (dd, J = 9.6, i .9 Hz, i H).
  • 6
  • [ 114973-22-7 ]
  • 1-(benzenesulfonyl)-6-chloro-pyrrolo[2,3-b]pyridine-3-sulfonyl chloride [ No CAS ]
  • C20H11ClF5N3O4S2 [ No CAS ]
YieldReaction ConditionsOperation in experiment
17% With pyridine; for 5.0h;Inert atmosphere; Sealed tube; General procedure: In a sealed vial, i-(benzenesulfonyl)-6-chloro-indole-3-sulfonyl chloride XII-19 (i92 mg, 0.49 mmol) was dissolved in pyridine (4 mL) under argon. 2,i,3-benzoxadiazol-5-amine(i35 mg, i mmol) was added and stirred at room temperature overnight. The reaction mixture was evaporated to dryness then the residue was taken into DCM. The organic phase was washed with HCI i N and brine, dried over Mg504 and evaporated. The dark oil residue solidified on standing and was then triturated in ACN/water (8/2), sonicated and filtered, washed with water and dried under vacuum to provide i70 mg of ii(benzenesulfonyl)-N-(2,i ,3-benzoxadiazol-5-yl)-6-chloro-indole-3-sulfonamide 1-201 a as a yellow solid.Yield: 7i%.Basic LCMS Method i (ES-): 487 (M-H)-, iOO % purity.1H NMR (400 MHz, DMSO-d6)ö ii.52(s, iH), 8.99(s, iH), 8.i6-8.iO (m, 2H), 7.98(d, J= i .8 Hz, i H), 7.9i (dd, J = 9.i, 3.2 Hz, 2H), 7.63 (t, J = 7.5 Hz, i H), 7.56 - 7.5i (m, 2H),7.43 - 7.36 (m, 2H), 7.25 (dd, J = 9.6, i .9 Hz, i H).
  • 7
  • [ 114973-22-7 ]
  • 4-[4-formyl-3-[4-(trifluoromethyl)phenyl]pyrazol-1-yl]benzoic acid [ No CAS ]
  • C25H13F8N3O2 [ No CAS ]
YieldReaction ConditionsOperation in experiment
In toluene; for 8.0h;Reflux; Dean-Stark; General procedure: Pyrazole-derived aldehyde (P1 or P2, 1 mmol) and the anilinederivative (1.05 mmol) in toluene were refluxed by using Deen-Stark condenser for 8 h, and then the reaction was cooled toroom temperature and the Hantzch ester (2 mmol) was added andthe reaction mixture was heated to reflux for 8 h. Toluene wasdistilled out and ethanol (~2 ml) was added to the reaction mixtureand 10% HCl (~25 ml) was added to precipitate the product.Filtration followed by recrystallization with methanol gave thepure products.
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