ChemicalBook--->CAS DataBase List--->669066-91-5

669066-91-5

669066-91-5 Structure

669066-91-5 Structure
IdentificationBack Directory
[Name]

5-BROMO-3-FLUOROPICOLINIC ACID
[CAS]

669066-91-5
[Synonyms]

5-BROMO-3-FLUOROPICOLINIC ACID
5-BROMO-3-FLUOROPYRIDINE-2-CARBOXYLIC ACID
5-Bromo-3-fluoro-2-pyridinecarboxylic acid
2-Pyridinecarboxylic acid, 5-bromo-3-fluoro-
5-Bromo-3-fluoropyridine-2-carboxylic acid 95%
5-BROMO-3-FLUOROPICOLINIC ACID ISO 9001:2015 REACH
5-Bromo-3-fluoropicolinic acid, 5-Bromo-2-carboxy-3-fluoropyridine
[Molecular Formula]

C6H3BrFNO2
[MDL Number]

MFCD07437865
[MOL File]

669066-91-5.mol
[Molecular Weight]

220
Chemical PropertiesBack Directory
[Melting point ]

175-180℃
[Boiling point ]

290.5±40.0 °C(Predicted)
[density ]

1.903±0.06 g/cm3(Predicted)
[storage temp. ]

Keep in dark place,Sealed in dry,Room Temperature
[form ]

solid
[pka]

2.48±0.10(Predicted)
[color ]

Pale yellow
[InChI]

1S/C6H3BrFNO2/c7-3-1-4(8)5(6(10)11)9-2-3/h1-2H,(H,10,11)
[InChIKey]

JXHUXOAJAYWMHK-UHFFFAOYSA-N
[SMILES]

OC(=O)c1ncc(Br)cc1F
Safety DataBack Directory
[Symbol(GHS) ]

Exclamation Mark (GHS07)
GHS07
[Signal word ]

Warning
[Hazard statements ]

H315-H319-H335
[Precautionary statements ]

P261-P280a-P304+P340-P305+P351+P338-P405-P501a
[WGK Germany ]

3
[HazardClass ]

IRRITANT
[HS Code ]

2933599590
[Storage Class]

11 - Combustible Solids
Spectrum DetailBack Directory
[Spectrum Detail]

5-BROMO-3-FLUOROPICOLINIC ACID(669066-91-5)1HNMR
Hazard InformationBack Directory
[Synthesis]

5-Bromo-3-fluoro-pyridine-2-carbonitrile

886373-28-0

5-BROMO-3-FLUOROPICOLINIC ACID

669066-91-5

The general procedure for the synthesis of 5-bromo-3-fluoro-2-pyridinecarboxylic acid from 5-bromo-3-fluoro-2-pyridinecarbonitrile was as follows: 5-bromo-3-fluoro-2-pyridinecarbonitrile (21.0 g, 100 mmol) was mixed with concentrated hydrochloric acid (200 mL), and the reaction was carried out at reflux for 4 hours at 140 °C. Upon completion of the reaction, the mixture was cooled to room temperature and subsequently poured into ice water. The precipitated solid was collected by vacuum filtration and dried to afford the target product 5-bromo-3-fluoropyridine-2-carboxylic acid (18.3 g). The structure of the product was confirmed by nuclear magnetic resonance hydrogen spectroscopy (1H NMR, d6-DMSO, 400 MHz) and nuclear magnetic resonance fluorine spectroscopy (19F NMR, d6-DMSO, 300 MHz) with the following data: 1H NMR δ 13.76 (s, 1H), 8.64 (s, 1H), 8.33-8.36 (dd, 1H); 19F NMR δ - 113.70 (d, 1F).

[References]

[1] Patent: WO2009/36996, 2009, A2. Location in patent: Page/Page column 105
[2] Patent: WO2017/174449, 2017, A1. Location in patent: Page/Page column 89; 90
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