ChemicalBook--->CAS DataBase List--->633327-22-7

633327-22-7

633327-22-7 Structure

633327-22-7 Structure
IdentificationBack Directory
[Name]

5-BROMO-2,3-DIFLUORO-BENZALDEHYDE
[CAS]

633327-22-7
[Synonyms]

108671
5-BROMO-2,3-DIFLUORO-BENZALDEHYDE
Benzaldehyde, 5-bromo-2,3-difluoro-
[Molecular Formula]

C7H3BrF2O
[MDL Number]

MFCD08669446
[MOL File]

633327-22-7.mol
[Molecular Weight]

221
Chemical PropertiesBack Directory
[Boiling point ]

230.0±35.0 °C(Predicted)
[density ]

1.758±0.06 g/cm3(Predicted)
[storage temp. ]

Keep in dark place,Inert atmosphere,2-8°C
[form ]

fused solid
[color ]

Colourless/white
[InChI]

InChI=1S/C7H3BrF2O/c8-5-1-4(3-11)7(10)6(9)2-5/h1-3H
[InChIKey]

WNJTWTDADQWUFR-UHFFFAOYSA-N
[SMILES]

C(=O)C1=CC(Br)=CC(F)=C1F
Safety DataBack Directory
[Symbol(GHS) ]

Exclamation Mark (GHS07)
GHS07
[Signal word ]

Warning
[Hazard statements ]

H302-H315-H319-H335
[Precautionary statements ]

P261-P264-P270-P271-P280-P301+P312-P302+P352-P304+P340-P305+P351+P338-P330-P332+P313-P337+P313-P362-P403+P233-P405-P501
[HS Code ]

2913000090
Spectrum DetailBack Directory
[Spectrum Detail]

5-BROMO-2,3-DIFLUORO-BENZALDEHYDE(633327-22-7)1HNMR
5-BROMO-2,3-DIFLUORO-BENZALDEHYDE(633327-22-7)FT-IR
Hazard InformationBack Directory
[Synthesis]

2,3-Difluorobenzaldehyde

2646-91-5

5-BROMO-2,3-DIFLUORO-BENZALDEHYDE

633327-22-7

Under stirring conditions, 2,3-difluorobenzaldehyde (XVIII) (75.0 g, 528 mmol, 1.0 eq.) was dissolved in concentrated sulfuric acid (565 mL) and heated to 60°C. The mixture was then dissolved in a mixture of 2,3-difluorobenzaldehyde (XVIII) and 2,3-difluorobenzaldehyde (XVIII). Subsequently, N-bromosuccinimide (NBS) (113 g, 633 mmol, 1.2 eq.) was added in batches. The reaction mixture was stirred continuously at 60 °C for 12 h. The completion of the reaction was confirmed by LC/MS monitoring. The reaction mixture was slowly poured into a mixture of ice water (500 mL) and petroleum ether (500 mL) and stirred for 10 min before separating the organic layer. The organic layer was concentrated under reduced pressure to give the crude product. The crude product was purified by silica gel column chromatography (eluent: 100% petroleum ether) to afford 5-bromo-2,3-difluorobenzaldehyde (XIX) (120 g, 543.0 mmol, quantitative yield). The product was analyzed by electrospray ionization mass spectrometry (ESIMS) and the molecular formula was confirmed as C7H3BrF2O, m/z 221.1 ([M+H]+).

[References]

[1] Patent: WO2017/24021, 2017, A1. Location in patent: Paragraph 0616; 0617
[2] Patent: WO2017/24013, 2017, A1. Location in patent: Paragraph 0616; 0617
[3] Patent: WO2017/24010, 2017, A1. Location in patent: Paragraph 0616; 001
[4] Patent: WO2017/23986, 2017, A1. Location in patent: Paragraph 0620; 0621
[5] Patent: US2016/75701, 2016, A1. Location in patent: Paragraph 0812; 0813
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