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29241-62-1

29241-62-1 Structure

29241-62-1 Structure
IdentificationMore
[Name]

5-Bromo-6-chloronicotinic acid
[CAS]

29241-62-1
[Synonyms]

5-BROMO-6-CHLORONICOTINIC ACID
5-BROMO-6-CHLOROPYRIDINE-3-CARBOXYLIC ACID
5-Bromo-6-chloronicotinic acid 97%
5-Bromo-6-chloronicotinic acid ,97%
[Molecular Formula]

C6H3BrClNO2
[MDL Number]

MFCD01927098
[Molecular Weight]

236.45
[MOL File]

29241-62-1.mol
Chemical PropertiesBack Directory
[Melting point ]

166-168°C
[Boiling point ]

370.0±42.0 °C(Predicted)
[density ]

1.917±0.06 g/cm3(Predicted)
[storage temp. ]

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

soluble in Methanol
[form ]

powder to crystal
[pka]

2.85±0.10(Predicted)
[color ]

White to Light yellow
[Detection Methods]

HPLC
[InChI]

InChI=1S/C6H3BrClNO2/c7-4-1-3(6(10)11)2-9-5(4)8/h1-2H,(H,10,11)
[InChIKey]

DXEUARPQHJXMII-UHFFFAOYSA-N
[SMILES]

C1=NC(Cl)=C(Br)C=C1C(O)=O
[CAS DataBase Reference]

29241-62-1(CAS DataBase Reference)
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
[Hazard Codes ]

Xi
[Risk Statements ]

22-36/37/38
[Safety Statements ]

26-36/37/38
[HazardClass ]

IRRITANT
[HS Code ]

29333990
Raw materials And Preparation ProductsBack Directory
[Raw materials]

Phosphorus oxitrichloride-->Bromine-->Sodium metabisulfite-->Quinoline-->2-Hydroxy-5-pyridinecarboxylic acid-->2-Chloro-3-bromo-5-methylpyridine-->5-Bromo-6-hydroxynicotinic acid
[Preparation Products]

(5-Bromo-6-chloro-pyridin-3-yl)-carbamic acid tert-butyl ester-->5-bromo-6-(cyclopropylmethoxy)nicotinic acid
Hazard InformationBack Directory
[Chemical Properties]

White solid
[Uses]

5-Bromo-6-chloronicotinic acid is a biochemical reagent that can be used as a biological material or organic compound for life science related research.
[Synthesis]

5-BROMO-6-HYDROXYNICOTINIC ACID

41668-13-7

5-Bromo-6-chloronicotinic acid

29241-62-1

Synthesis of 5-bromo-6-chloronicotinic acid: 5-bromo-6-hydroxynicotinic acid (10 g, 45 mmol), tetramethylammonium chloride (5.4 g, 49 mmol), and phosphorus triclosan (20 mL) were sequentially added to a reaction flask, and the mixture was heated to reflux and held for 3 hours. Upon completion of the reaction, the reaction mixture was slowly poured into ice water and stirred continuously for 2 hours. The precipitated solid was collected by filtration, dissolved in ethyl acetate (300 mL) and dried by adding anhydrous sodium sulfate. The desiccant was removed by filtration and the filtrate was concentrated under reduced pressure to give 10.5 g (97% yield) of the target product 5-bromo-6-chloronicotinic acid as a pink solid. The product was characterized by 1H NMR (400 MHz, DMSO-d6): δ 8.53 (d, J = 2.02 Hz, 1H), 8.85 (d, J = 2.02 Hz, 1H), 13.57 (s, 1H).

[References]

[1] Patent: WO2007/70818, 2007, A1. Location in patent: Page/Page column 103
[2] Journal of Medicinal Chemistry, 2005, vol. 48, # 15, p. 4892 - 4909
[3] Journal of Medicinal Chemistry, 2013, vol. 56, # 24, p. 9874 - 9896
Spectrum DetailBack Directory
[Spectrum Detail]

5-Bromo-6-chloronicotinic acid(29241-62-1)1HNMR
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