ChemicalBook--->CAS DataBase List--->1210048-05-7

1210048-05-7

1210048-05-7 Structure

1210048-05-7 Structure
IdentificationBack Directory
[Name]

7-Bromo-5-fluoro-1,4-benzodiazine
[CAS]

1210048-05-7
[Synonyms]

7-Bromo-5-fluoroquinoxaline
Quinoxaline, 7-bromo-5-fluoro-
7-Bromo-5-fluoroquinoxaline 98%
7-Bromo-5-fluoro-1,4-benzodiazine
[Molecular Formula]

C8H4BrFN2
[MDL Number]

MFCD19053255
[MOL File]

1210048-05-7.mol
[Molecular Weight]

227.03
Chemical PropertiesBack Directory
[Boiling point ]

299.0±35.0 °C(Predicted)
[density ]

1.741±0.06 g/cm3(Predicted)
[storage temp. ]

Sealed in dry,Room Temperature
[pka]

-1.77±0.30(Predicted)
[Appearance]

Light brown to brown Solid
[InChI]

InChI=1S/C8H4BrFN2/c9-5-3-6(10)8-7(4-5)11-1-2-12-8/h1-4H
[InChIKey]

MWNUJVQOZMVOAW-UHFFFAOYSA-N
[SMILES]

N1C2C(=C(F)C=C(Br)C=2)N=CC=1
Safety DataBack Directory
[Symbol(GHS) ]

Exclamation Mark (GHS07)
GHS07
[Signal word ]

Warning
[Hazard statements ]

H302-H315-H319-H332-H335
[Precautionary statements ]

P280-P305+P351+P338-P310
[HS Code ]

2933399990
Spectrum DetailBack Directory
[Spectrum Detail]

7-Bromo-5-fluoro-1,4-benzodiazine(1210048-05-7)1HNMR
Hazard InformationBack Directory
[Synthesis]

1,4-DIOXANE-2,3-DIOL

4845-50-5

5-BROMO-2,3-DIAMINOFLUOROBENZENE

517920-69-3

7-Bromo-5-fluoro-1,4-benzodiazine

1210048-05-7

General procedure for the synthesis of 7-bromo-5-fluoroquinoxaline from 2,3-dihydroxy-1,4-dioxane and 5-bromo-3-fluorobenzene-1,2-diamine: 4.00 g (19.509 mmol) of 5-bromo-3-fluorobenzene-1,2-diamine was dissolved in 100 mL of ethanol and 2.42 g (19.509 mmol) of 2,3-dihydroxy-1,4 -dioxane. The reaction mixture was stirred at room temperature for 4 hours, followed by the addition of 2.42 g (19.509 mmol) of 2,3-dihydroxy-1,4-dioxane again. After continued stirring at room temperature for 24 h, the reaction mixture was concentrated using a rotary evaporator. The residue was purified by silica gel column chromatography with dichloromethane/methanol (30:1, v/v) as eluent. Finally, 3.60 g (80% yield) of the target product 7-bromo-5-fluoroquinoxaline was obtained.LC-MS (Method 1): retention time (R t) = 1.79 min; mass spectrum (EIpos): m/z = 227 [M + H]+.1H-NMR (400 MHz, DMSO-d6): δ (ppm) = 8.06 (dd, 1H), 8.24 ( t, 1H), 9.05 (d, 1H), 9.07 (d, 1H).

[References]

[1] Patent: WO2010/20363, 2010, A1. Location in patent: Page/Page column 117
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