HuagongsheHuagongshe Chemie-Druckbericht · Nur für Forschungszwecke
m-Tolylessigsure
2-(M-Tolyl)acetic acid · 2-(3-methylphenyl)acetic acid · MTAA · M-TOLYLACETIC ACID · m-Tolylacetic · m-Tolyacetic Acid · 3-TOLYLACETIC ACID · RARECHEM AL BO 0128
Identifikatoren & physikalische Daten
| CAS No. | 621-36-3 |
|---|---|
| Summenformel | C9H10O2 |
| Durchschnittliche Molmasse | 150,17 g/mol |
| Monoisotopische Masse | 150,06807956 g/mol |
| SMILES | Cc1cccc(CC(=O)O)c1 |
| InChIKey | GJMPSRSMBJLKKB-UHFFFAOYSA-N |
| PubChem CID | 12121 |
| ChEMBL | CHEMBL136369 |
| ChEBI | CHEBI:88356 |
| EC No. | 210-683-9 |
| DTXSID | DTXSID30211147 |
| Lokaler Name | m-Tolylessigsure |
Chemische & physikalische Eigenschaften
| XLogP | 1,9 |
|---|---|
| Polarare Oberfläche (TPSA) | 37,3 |
| H-Brücken-Donoren | 1 |
| H-Brücken-Akzeptoren | 2 |
| Frei drehbare Bindungen | 2 |
| Schwere Atome | 11 |
| Formalladung | 0 |
| Komplexität | 142 |
| LogP (Verteilungskoeffizient) | 1.95 |
| Schmelzpunkt | 62 °C64-66 °C(lit.) |
| Physical Description | Solid |
| Siedepunkt | 231.72°C (rough estimate) |
| Dichte | 1.0858 (rough estimate) |
| Brechungsindex | 1.5002 (estimate) |
| Lagerbedingungen | Storage temp. 2-8°C |
| Aggregatzustand | Shiny Flakes and Chunks |
| pKa (Säurekonstante) | 4.30±0.10(Predicted) |
| Farbe | Colorless to off-white |
| Löslichkeit | Soluble in water. |
| BRN | 2043549 |
| InChI | InChI=1S/C9H10O2/c1-7-3-2-4-8(5-7)6-9(10)11/h2-5H,6H2,1H3,(H,10,11) |
| InChIKey | GJMPSRSMBJLKKB-UHFFFAOYSA-N |
| SMILES | C1(CC(O)=O)=CC=CC(C)=C1 |
| CAS Datenbank | 621-36-3(CAS DataBase Reference) |
| NIST chemische Informationen | m-Tolylacetic acid(621-36-3) |
Sicherheit & Vorschriften
| GHS-Einstufung | WarningH315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 45 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| Hazard Classes and Categories | Skin Irrit. 2 (100%) |
| Wassergefährdungsklasse (WGK) | 3 |
| Zollcode | 29163900 |
| R-Sätze (R) | 36/37/38 |
| Gefahrensymbole | Xi |
| hazard_note | Irritant |
| Sicherheitshinweise (S) | 26-37/39 |
| Lagerklasse | 11 - Combustible Solids |
Anwendungen & Verwendung
Verwenden
m-Tolylacetic acid is used as a reactant in the diastereoselective preparation of arylmethylene-isoindolinones.