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22061-78-5

22061-78-5 Structure

22061-78-5 Structure
IdentificationBack Directory
[Name]

2-bromo-3-methyl-phenol
[CAS]

22061-78-5
[Synonyms]

2-bromo-3-methyl-phenol
2-Bromo-3-hydroxytoluene
Phenol, 2-broMo-3-Methyl-
2-Bromo-3-methylphenol 98%
2-bromo-3-methyl-phenol USP/EP/BP
[Molecular Formula]

C7H7BrO
[MDL Number]

MFCD09991797
[MOL File]

22061-78-5.mol
[Molecular Weight]

187.04
Chemical PropertiesBack Directory
[Melting point ]

58.5-59 °C
[Boiling point ]

83-84 °C(Press: 4 Torr)
[density ]

1.554±0.06 g/cm3(Predicted)
[storage temp. ]

Inert atmosphere,Room Temperature
[solubility ]

Chloroform (Slightly), Ethyl Acetate (Slightly)
[form ]

Solid
[pka]

8.54±0.10(Predicted)
[color ]

Light Brown
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 ]

2907199090
Hazard InformationBack Directory
[Uses]

2-Bromo-3-methylphenol is a reagent used in chemoselective and regioselective oxybromination of phenols with dioxygen
[Synthesis]

2-Amino-3-methylphenol

2835-97-4

2-bromo-3-methyl-phenol

22061-78-5

Step 1: 2-Amino-3-methylphenol (8a, 5.7 g, 46.3 mmol) was dissolved in a solvent mixture of water (30 mL) and 1,4-dioxane (15 mL). The reaction mixture was heated to reflux followed by slow dropwise addition of hydrobromic acid (48%, 17 mL, 0.31 mol) over 20 min. After the dropwise addition was completed, the reaction was continued at reflux for 15 min. The reaction solution was cooled to 0 °C and an aqueous solution of sodium nitrite (20 mL) was added over 30 min. Stirring was continued at 0 °C for 15 min, after which the reaction mixture was poured at once into a mixture of water (20 mL) and hydrobromic acid (48%, 17 mL, 0.31 mol) of cuprous bromide (I) (7.64 g, 53.2 mmol) that had been pre-cooled to 0 °C and treated to avoid light. After stirring at 0 °C for 15 min, the reaction solution was slowly warmed to 60 °C and stirring was continued for 15 min. It was then cooled to room temperature and stirred overnight. Upon completion of the reaction, the mixture was transferred to a partition funnel and extracted with ethyl acetate (3×). The organic phases were combined, washed with saturated brine, dried over anhydrous magnesium sulfate, filtered and concentrated to give the crude product. Purification by CombiFlash fast chromatography system (eluent: 20% ethyl acetate/hexane) gave the target product 2-bromo-3-methylphenol (8b, 1.46 g, 17% yield) as a reddish brown oil.

[References]

[1] Patent: WO2009/62285, 2009, A1. Location in patent: Page/Page column 60-61
[2] Patent: WO2009/62308, 2009, A1. Location in patent: Page/Page column 70
[3] Patent: WO2009/62288, 2009, A1. Location in patent: Page/Page column 67
[4] Patent: WO2009/62289, 2009, A1. Location in patent: Page/Page column 74
[5] Journal of the Chemical Society, 1925, vol. 127, p. 498
Spectrum DetailBack Directory
[Spectrum Detail]

2-bromo-3-methyl-phenol(22061-78-5)1HNMR
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