ChemicalBook--->CAS DataBase List--->57631-11-5

57631-11-5

57631-11-5 Structure

57631-11-5 Structure
IdentificationBack Directory
[Name]

1H-INDAZOLE, 5-BROMO-3-(TRIFLUOROMETHYL)-
[CAS]

57631-11-5
[Synonyms]

5-Bromo-3-(trifluoromethyl)
5-bromo-3-(trifluoromethyl)-2H-indazole
5-BroMo-3-(trifluoroMethyl)-1H-indazole
1H-INDAZOLE, 5-BROMO-3-(TRIFLUOROMETHYL)-
[Molecular Formula]

C8H4BrF3N2
[MDL Number]

MFCD11111670
[MOL File]

57631-11-5.mol
[Molecular Weight]

265.03
Chemical PropertiesBack Directory
[Boiling point ]

328.2±37.0 °C(Predicted)
[density ]

1.830±0.06 g/cm3(Predicted)
[storage temp. ]

2-8°C
[pka]

10.34±0.40(Predicted)
[Appearance]

White to light yellow Solid
[InChI]

InChI=1S/C8H4BrF3N2/c9-4-1-2-6-5(3-4)7(14-13-6)8(10,11)12/h1-3H,(H,13,14)
[InChIKey]

DSAREEUXBAIGHA-UHFFFAOYSA-N
[SMILES]

N1C2=C(C=C(Br)C=C2)C(C(F)(F)F)=N1
Safety DataBack Directory
[RIDADR ]

UN2811
Spectrum DetailBack Directory
[Spectrum Detail]

5-Bromo-3-trifluoromethyl-1H-indazole(57631-11-5)1HNMR
Hazard InformationBack Directory
[Synthesis]

1-(5-Bromo-2-fluorophenyl)-2,2,2-trifluoroethan-1-one

617706-15-7

5-Bromo-3-trifluoromethyl-1H-indazole

57631-11-5

c) 5-bromo-3-(trifluoromethyl)-1H-indazole; Beilstein registry number: 914313; chemical formula: C8H4BrF3N2; exact mass: 263.95; molecular weight: 265.03.1-(5-bromo-2-fluorophenyl)-2,2,2-trifluoroethanone (1.49 g, 5.50 mmol) was dissolved in 1-butanol (25 mL) and hydrazine hydrate (5.0 mL, 100 mmol) was added. The reaction mixture was heated to reflux and stirred for 6 hours. Upon completion of the reaction, the mixture was cooled, diluted with deionized water (100 mL) and extracted with ethyl acetate (4 x 100 mL). The organic phases were combined, washed with saturated saline (100 mL), dried over anhydrous sodium sulfate, filtered and concentrated. Purification by fast column chromatography (silica gel, dichloromethane as eluent) afforded the title compound (0.64 g, 44% yield) as an off-white powder.1H NMR (500 MHz, CDCl3) δ 8.04 (s, 1H), 7.59 (dd, J = 9.0, 1.5 Hz, 1H), 7.46 (d, J = 9.0 Hz, 1H).

[References]

[1] Patent: WO2008/86404, 2008, A1. Location in patent: Page/Page column 126-127
[2] Patent: WO2016/206101, 2016, A1. Location in patent: Page/Page column 90; 91
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