4-Methyl Sulphonile Phenyle Acetic Acid
4-(Methylsulfonyl)phenylacetic acid
CAS: 90536-66-6
Molecular Formula: C9H10O4S
4-Methyl Sulphonile Phenyle Acetic Acid - Names and Identifiers
| Name | 4-(Methylsulfonyl)phenylacetic acid |
| Synonyms | TIMTEC-BB SBB009970 4-MESYLPHENYLACETIC ACID [4-(methylsulfonyl)phenyl]acetate 4-METHYLSULPHONYLPHENYLACETIC ACID 4-Methylsulphonylphenylacetic acid 4-methylsulfonyl benzeneacetic acid 4-(Methylsulfonyl)phenylacetic acid 4-(METHYLSULFONYL)PHENYLACETIC ACID 4-(METHANESULFONYL)PHENYLACETIC ACID 4-(methyl sulfonyl)-phenyl acetic acid 4-Methyl Sulphonile Phenyle Acetic Acid 4-(Methylsulfonyl)PhenylAceticAcid,Etoricoxib |
| CAS | 90536-66-6 |
| EINECS | 618-577-8 |
| InChI | InChI=1/C9H10O4S/c1-14(12,13)8-4-2-7(3-5-8)6-9(10)11/h2-5H,6H2,1H3,(H,10,11)/p-1 |
4-Methyl Sulphonile Phenyle Acetic Acid - Physico-chemical Properties
| Molecular Formula | C9H10O4S |
| Molar Mass | 214.24 |
| Density | 1.4230 (rough estimate) |
| Melting Point | 136-140°C(lit.) |
| Boling Point | 324.37°C (rough estimate) |
| Flash Point | 221.7°C |
| Water Solubility | slight |
| Solubility | DMSO (Slightly), Methanol (Slightly) |
| Vapor Presure | 1.26E-08mmHg at 25°C |
| Appearance | Solid |
| Color | White to Pale Yellow |
| BRN | 2646649 |
| pKa | 3.90±0.10(Predicted) |
| Storage Condition | Sealed in dry,Room Temperature |
| Refractive Index | 1.6000 (estimate) |
| MDL | MFCD00216495 |
4-Methyl Sulphonile Phenyle Acetic Acid - Risk and Safety
| Hazard Symbols | Xi - Irritant |
| Risk Codes | 36 - Irritating to the eyes |
| Safety Description | 26 - In case of contact with eyes, rinse immediately with plenty of water and seek medical advice. |
| WGK Germany | 3 |
| HS Code | 29309090 |
| Hazard Note | Irritant |
4-Methyl Sulphonile Phenyle Acetic Acid - Reference Information
| Introduction | 4-carboxylphenylacetic acid is a white solid, slightly soluble in water, which is a key intermediate for the preparation of etoricoxib. The traditional method is rice with anisole as the starting material, after Frid-Craft acylation reaction, Willgerodt-kindler rearrangement reaction, hydrolysis reaction, and finally through oxidation, a total of four steps of chemical reaction to obtain 4-methyl sulfonyl phenyl acetic acid. |
| preparation method | a preparation method of 4-methanesulfonylphenylacetic acid, comprising the steps of:(a) anisole was used as the starting material, and 4-methylthiobenzaldehyde was obtained by the treatment of villmaleer. (B) 4-methylthiobenzaldehyde reacted with α-haloacetate under alkaline condition to form epoxy ester;(c) the epoxy ester is hydrolyzed in an alkaline solution and then reacted by acidification to give 4-methylthiophenylacetaldehyde;(d) 4-methylthiophenylacetaldehyde is reacted in a solvent and an oxidant to give 4-methylsulfonylphenylacetic acid. |
Last Update：2024-04-09 21:54:55
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