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ChemicalBook--->CAS DataBase List--->79669-49-1

79669-49-1

79669-49-1 Structure

79669-49-1 Structure
IdentificationMore
[Name]

5-Bromo-2-methylbenzoic acid
[CAS]

79669-49-1
[Synonyms]

2-METHYL-5-BROMOBENZOIC ACID
5-BROMO-2-METHYLBENZOIC ACID
5-Bromo-o-toluic acid
5-Bromo-o-toluicacid(COOH=1)
5-BROMO-2-METHYLBENZOIC ACID,98%
[EINECS(EC#)]

628-605-0
[Molecular Formula]

C8H7BrO2
[MDL Number]

MFCD00267350
[Molecular Weight]

215.04
[MOL File]

79669-49-1.mol
Chemical PropertiesBack Directory
[Melting point ]

167-171°C
[Boiling point ]

319.4±30.0 °C(Predicted)
[density ]

1.599±0.06 g/cm3(Predicted)
[storage temp. ]

Inert atmosphere,Room Temperature
[solubility ]

soluble in Methanol
[form ]

powder to crystal
[pka]

3.48±0.25(Predicted)
[color ]

White to Almost white
[InChIKey]

SEENCYZQHCUTSB-UHFFFAOYSA-N
[CAS DataBase Reference]

79669-49-1(CAS DataBase Reference)
Safety DataBack Directory
[Hazard Codes ]

Xi,Xn
[Risk Statements ]

R22:Harmful if swallowed.
R36/37/38:Irritating to eyes, respiratory system and skin .
[Safety Statements ]

S26:In case of contact with eyes, rinse immediately with plenty of water and seek medical advice .
[RIDADR ]

UN 2811 6.1/PG 3
[WGK Germany ]

3
[HazardClass ]

IRRITANT
[PackingGroup ]

[HS Code ]

29163900
Hazard InformationBack Directory
[Chemical Properties]

Solid
[Uses]

5-Bromo-2-methylbenzoic acid is a pharmaceutical intermediate.
[Synthesis]

In a reaction vessel equipped with a mechanical stirrer, a solution of 2-methylbenzoic acid (10.00 g, 73.45 mmol, 1.0 equivalent) in concentrated sulfuric acid (15 mL) at room temperature, bromine (17.6 g, 110.14 mmol, 1. 5 equivalents) was added dropwise over 10 minutes and stirred at 25 ° C. for 20 hours. The reaction solution was injected into ice water (60 ml), and the precipitated solid was filtered, washed with water (20 mL), and air-dried at 60 ° C. overnight to obtain a bromo compound (15.2 g, 97%, addition rate: 95.7).5-Br body / 3-Br body = 62: 38). The obtained crude bromo compound (3 g) was dissolved in ethanol (9 mL) at 70 ° C., cooled to 20 ° C., and stirred at the same temperature for 30 minutes at 10 ° C. or lower for 3 hours. The precipitated crystals were filtered and air-dried at 60 ° C. overnight to obtain 5-Bromo-2-methylbenzoic acid(1.19 g, 5-Br / 3-Br = 91: 9, total yield: 38.5%).
79669-49-1.png
Spectrum DetailBack Directory
[Spectrum Detail]

5-Bromo-2-methylbenzoic acid(79669-49-1)1HNMR
Well-known Reagent Company Product InformationBack Directory
[Sigma Aldrich]

79669-49-1(sigmaaldrich)
[TCI AMERICA]

5-Bromo-2-methylbenzoic Acid,>98.0%(GC)(T)(79669-49-1)
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