4-Methylthiophenylac
4-(methylthio)phenylacetic acid
CAS: 16188-55-9
Molecular Formula: C9H10O2S
4-Methylthiophenylac - Names and Identifiers
4-Methylthiophenylac - Physico-chemical Properties
| Molecular Formula | C9H10O2S |
| Molar Mass | 182.24 |
| Density | 1.23±0.1 g/cm3(Predicted) |
| Melting Point | 97-98°C(lit.) |
| Boling Point | 337.4±25.0 °C(Predicted) |
| Flash Point | 121.1°C |
| Vapor Presure | 0.00475mmHg at 25°C |
| Appearance | powder to crystal |
| Color | White to Yellow to Orange |
| pKa | 4.34±0.10(Predicted) |
| Storage Condition | 2-8°C |
| Refractive Index | 1.562 |
| MDL | MFCD00192325 |
4-Methylthiophenylac - Risk and Safety
| Hazard Symbols | Xi - Irritant |
| Risk Codes | 36/37/38 - Irritating to eyes, respiratory system and skin. |
| Safety Description | S26 - In case of contact with eyes, rinse immediately with plenty of water and seek medical advice. S36 - Wear suitable protective clothing. |
| WGK Germany | 3 |
| HS Code | 29309099 |
4-Methylthiophenylac - Reference Information
| Application | Methylthiophenylacetic acid is the key intermediate for the preparation of etoricoxib. The traditional method is to prepare 4-methylthio phenylacetic acid by hydrolysis after Willgerodt-kindler rearrangement with 4-methylthio acetophenone. In the preparation of this compound, the Willgerodt-kindler rearrangement reaction is to prepare a thioamide intermediate through sulfur-raising and morpholine as the reaction reagent, and 4-methylthiophenylacetic acid is obtained by hydrolysis. |
| synthesis method | this preparation method is to provide a new synthesis route for the large environmental pollution problem existing in the current industrial production of 4-methylthiophenylacetic acid. It is based on common industrial raw materials p-halogenated phenylacetic acid and derivatives as the starting materials, and under the catalysis of cuprous ions, 4-methylthio phenylacetic acid and derivatives are generated, and 4-methylthio phenylacetic acid is obtained after post-treatment. The preparation of 4-methylthio phenylacetic acid, which comprises the following steps:(1) the compound 4-halo phenylacetic acid and its derivatives are reacted with sodium methylmercaptan, after acidification, to prepare 4-methylthio phenylacetic acid. The R1 group can be a carboxyl group, ester group, cyano group, amide and other groups that may form carboxyl groups. The R2 group is a halogen, preferably a bromine atom. (2) A catalyst must be used in the present invention, and one of the catalysts is cuprous ions, preferably cuprous bromide and cuprous chloride. (3) Another catalyst for this reaction is DMF, and DMF can also be a solvent. |
Last Update：2024-04-09 02:00:07
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