ChemicalBook--->CAS DataBase List--->1167056-96-3

1167056-96-3

1167056-96-3 Structure

1167056-96-3 Structure
IdentificationBack Directory
[Name]

3-BroMo-5-chloro-6-azaindole
[CAS]

1167056-96-3
[Synonyms]

3-BroMo-5-chloro-6-azaindole
3-BroMo-5-chloro-1H-pyrrolo[2,3-c]pyridine
1H-Pyrrolo[2,3-c]pyridine, 3-bromo-5-chloro-
[Molecular Formula]

C7H4BrClN2
[MDL Number]

MFCD12405106
[MOL File]

1167056-96-3.mol
[Molecular Weight]

231.48
Chemical PropertiesBack Directory
[Boiling point ]

393.2±37.0 °C(Predicted)
[density ]

1.878±0.06 g/cm3(Predicted)
[storage temp. ]

Inert atmosphere,2-8°C
[pka]

12.08±0.40(Predicted)
[Appearance]

Off-white to light yellow Solid
[InChI]

InChI=1S/C7H4BrClN2/c8-5-2-10-6-3-11-7(9)1-4(5)6/h1-3,10H
[InChIKey]

AACITGQBOLOMOP-UHFFFAOYSA-N
[SMILES]

C1=NC(Cl)=CC2C(Br)=CNC1=2
Safety DataBack Directory
[Symbol(GHS) ]

Exclamation Mark (GHS07)
GHS07
[Signal word ]

Warning
[Hazard statements ]

H315-H319-H335
[Precautionary statements ]

P261-P305+P351+P338
Spectrum DetailBack Directory
[Spectrum Detail]

3-BroMo-5-chloro-6-azaindole(1167056-96-3)1HNMR
Hazard InformationBack Directory
[Synthesis]

5-CHLORO-1H-PYRROLO[2,3-C]PYRIDINE

131084-55-4

3-BroMo-5-chloro-6-azaindole

1167056-96-3

Bromine (Br2) (0.68 mL, 13.3 mmol) was added dropwise to a stirred solution of 5-chloro-1H-pyrrolo[2,3-c]pyridine (2.0 g, 13.3 mmol) in anhydrous N,N-dimethylformamide (DMF) (80 mL) at room temperature. The reaction mixture was stirred continuously for 1 hour at room temperature. Upon completion of the reaction, the reaction was quenched with 10% sodium thiosulfate (Na2S2O3) solution (100 mL) and diluted with deionized water (H2O) (400 mL). The aqueous phase was extracted with ethyl acetate (EtOAc) (100 mL × 4), and the organic phases were combined and washed with deionized water (50 mL × 3) and saturated saline (50 mL × 3) sequentially. The organic layer was dried over anhydrous sodium sulfate (Na2SO4), concentrated under reduced pressure and dried under vacuum to obtain 3-bromo-5-chloro-1H-pyrrolo[2,3-c]pyridine (2.9 g, 95% yield). Liquid chromatography-mass spectrometry (LCMS) (electrospray ionization, ESI) analysis: the calculated value of C7H4BrClN2 [M+H]+ was 231 and the measured value was 231.

[References]

[1] Patent: WO2014/26327, 2014, A1. Location in patent: Page/Page column 136
[2] Patent: WO2014/28589, 2014, A2. Location in patent: Page/Page column 158
[3] Patent: WO2018/71794, 2018, A1. Location in patent: Paragraph 001020; 001023
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