3-bromo-5-methylbenzoic acid
- CAS NO.:58530-13-5
- Empirical Formula: C8H7BrO2
- Molecular Weight: 215.04
- MDL number: MFCD02684926
- SAFETY DATA SHEET (SDS)
- Update Date: 2024-11-05 19:05:58
What is 3-bromo-5-methylbenzoic acid?
Chemical properties
Off-white powder
The Uses of 3-bromo-5-methylbenzoic acid
3-Bromo-5-methylbenzoic Acid is an intermediate used to synthesize quinoline amide derivatives as novel VEGFR-2 inhibitors
Synthesis
1-bromo-3,5-dimethylbenzene (15 g, 81 mmol, 1.0 eq) in a mixture of pyridine (133 mL) and H2O (83 mL) was heated to 80°C. KMnO4 (25.6 g, 162 mmol, 2.0 eq) was added in portions over 45 min. After the addition was completed, heating was continued at 80°C for 1.5 h. The hot solution was then filtered, and the filtrate was acidified by addition of concentrated hydrochloric acid. The aqueous solution was extracted with EtOAc and the combined organic extracts washed with water and brine, dried (Na2SO4), filtered and evaporated in vacuo. The residue was purified by column chromatography (CH2Cl2 : MeOH, 80:1 to 40:1) to give 3-bromo-5-methylbenzoic acid. White solid, yield (5.2 g, 29 %). LC-MS: m/z 212.9, 215 [M+H]+. 1H NMR (400 MHz, MeOD) δ 7.91 (s, 1H), 7.79 (s, 1H), 7.57 (s, 1H), 2.38 (s, 3H).
Properties of 3-bromo-5-methylbenzoic acid
Melting point: | 178-179.5℃ |
Boiling point: | 320.3±30.0 °C(Predicted) |
Density | 1.599±0.06 g/cm3 (20 ºC 760 Torr) |
storage temp. | Sealed in dry,Room Temperature |
pka | 3.88±0.10(Predicted) |
color | Pale yellow |
Safety information for 3-bromo-5-methylbenzoic acid
Signal word | Warning |
Pictogram(s) |
Exclamation Mark Irritant GHS07 |
GHS Hazard Statements |
H302:Acute toxicity,oral H315:Skin corrosion/irritation H319:Serious eye damage/eye irritation H335:Specific target organ toxicity, single exposure;Respiratory tract irritation |
Precautionary Statement Codes |
P261:Avoid breathing dust/fume/gas/mist/vapours/spray. P305+P351+P338:IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses, if present and easy to do. Continuerinsing. |
Computed Descriptors for 3-bromo-5-methylbenzoic acid
InChIKey | NWOMVQDBDBUANF-UHFFFAOYSA-N |
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