2-(4-Bromomethyl)phenylpropionic acid
Synonym(s):2-[4-(Bromomethyl)phenyl]propanoic acid
- CAS NO.:111128-12-2
- Empirical Formula: C10H11BrO2
- Molecular Weight: 243.1
- MDL number: MFCD02093445
- EINECS: 627-148-4
- SAFETY DATA SHEET (SDS)
- Update Date: 2024-11-19 15:53:33
What is 2-(4-Bromomethyl)phenylpropionic acid?
Chemical properties
beige-cream crystalline powder
The Uses of 2-(4-Bromomethyl)phenylpropionic acid
2-[4-(Bromomethyl)phenyl]propionic Acid is a key intermediate for the synthesis of loxoprofen sodium a nonsteroidal anti-inflammatory drug.
General Description
2-[4-(Bromomethyl)phenyl]propionic acid is a propionic acid derivative. Its enthalpy of vaporization at boiling point (421.15K) is 36.363kjoule/mol and density at 25°C is 1.4212g/ml.
Synthesis
The synthesis method comprises the following steps: dissolving sodium hydroxide in excessive methanol to react with p-chloro-tolualdehyde to obtain p-methoxy-tolualdehyde, andthen performing chloromethylation reaction on the p-methoxy tolualdehyde and concentrated hydrochloric acid in the existence of sulfuric acid to obtain p-chloromethyl benzyl ether; performing nucleophilic reaction on the p-chloromethyl benzyl ether and the sodium cyanide to obtain p-methoxy-methyl benzyl cyanide; reacting the p-methoxy-methyl benzyl cyanide with dimethyl carbonate under high pressure in the existence of a catalyst to obtain p-methoxy-methyl benzyl iso-propionitrile; and reacting the p-methoxy-methylbenzyl sodium isopropionate with excessive concentrate sulfuric acid to generate molten salt which is reacted with hydrobromic acid to obtain 2-(4-Bromomethyl)phenylpropionic acid.
Properties of 2-(4-Bromomethyl)phenylpropionic acid
Melting point: | 126-130 °C(lit.) |
Boiling point: | 148°C (rough estimate) |
Density | 1.4557 (rough estimate) |
refractive index | 1.5220 (estimate) |
storage temp. | Keep in dark place,Sealed in dry,Room Temperature |
solubility | Chloroform (Slightly), Methanol (Slightly) |
pka | 4.29±0.10(Predicted) |
form | powder to crystal |
color | White to Light yellow to Light orange |
InChI | InChI=1S/C10H11BrO2/c1-7(10(12)13)9-4-2-8(6-11)3-5-9/h2-5,7H,6H2,1H3,(H,12,13) |
CAS DataBase Reference | 111128-12-2(CAS DataBase Reference) |
Safety information for 2-(4-Bromomethyl)phenylpropionic acid
Signal word | Danger |
Pictogram(s) |
Corrosion Corrosives GHS05 |
GHS Hazard Statements |
H314:Skin corrosion/irritation |
Precautionary Statement Codes |
P260:Do not breathe dust/fume/gas/mist/vapours/spray. P280:Wear protective gloves/protective clothing/eye protection/face protection. P363:Wash contaminated clothing before reuse. P303+P361+P353:IF ON SKIN (or hair): Remove/Take off Immediately all contaminated clothing. Rinse SKIN with water/shower. 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 2-(4-Bromomethyl)phenylpropionic acid
InChIKey | QQXBRVQJMKBAOZ-UHFFFAOYSA-N |
SMILES | C(O)(=O)C(C1=CC=C(CBr)C=C1)C |
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