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2-Methoxyphenylessigsure
Ortho · 2-(2-methoxyphenyl)acetate · NSC 16257 · NSC 110708 · 2-TOLYLACETIC ACID · RARECHEM AL BO 0116 · RARECHEM AL BO 0118 · o-Anisylacetic acid.
Identifikatoren & physikalische Daten
| CAS No. | 93-25-4 |
|---|---|
| Summenformel | C9H10O3 |
| Durchschnittliche Molmasse | 166,17 g/mol |
| Monoisotopische Masse | 166,06299418 g/mol |
| SMILES | COc1ccccc1CC(=O)O |
| InChIKey | IVEWTCACRDEAOB-UHFFFAOYSA-N |
| PubChem CID | 7134 |
| ChEMBL | CHEMBL5399335 |
| EC No. | 202-231-4 |
| DTXSID | DTXSID0059083 |
| Lokaler Name | 2-Methoxyphenylessigsure |
Chemische & physikalische Eigenschaften
| XLogP | 1,5 |
|---|---|
| Polarare Oberfläche (TPSA) | 46,5 |
| H-Brücken-Donoren | 1 |
| H-Brücken-Akzeptoren | 3 |
| Frei drehbare Bindungen | 3 |
| Schwere Atome | 12 |
| Formalladung | 0 |
| Komplexität | 156 |
| Stoffklassen | Other Classes -> Organic Acids |
| SpringerMaterials Properties | Chemical shift |
| Physical Description | White powder[Alfa Aesar MSDS] |
| Schmelzpunkt | 122-125 °C (lit.) |
| Siedepunkt | 254.38°C (rough estimate) |
| Dichte | 1.1708 (rough estimate) |
| Brechungsindex | 1.5101 (estimate) |
| Flammpunkt | 117°C (External MSDS) |
| Lagerbedingungen | Store below +30°C. |
| Löslichkeit | 9.2g/lSOLUBLE |
| Aggregatzustand | Crystalline Powder |
| pKa (Säurekonstante) | 4.14±0.10(Predicted) |
| Farbe | White to slightly pink-cream |
| BRN | 2047573 |
| InChI | 1S/C9H10O3/c1-12-8-5-3-2-4-7(8)6-9(10)11/h2-5H,6H2,1H3,(H,10,11) |
| InChIKey | IVEWTCACRDEAOB-UHFFFAOYSA-N |
| SMILES | COc1ccccc1CC(O)=O |
| LogP (Verteilungskoeffizient) | 1.420 (est) |
| CAS Datenbank | 93-25-4(CAS DataBase Reference) |
| NIST chemische Informationen | Benzeneacetic acid, 2-methoxy-(93-25-4) |
| EPA chemische Informationen | Benzeneacetic acid, 2-methoxy- (93-25-4) |
Sicherheit & Vorschriften
| GHS-Einstufung | WarningH315 (97.9%): 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 47 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| Regulatorische Informationen | Chemical: Benzeneacetic acid, 2-methoxy-Benzeneacetic acid, 2-methoxy-: Does not have an individual approval but may be used under an appropriate group standard |
| Gefahrenübersicht | A skin and strong eye irritant[Alfa Aesar MSDS] See Phenylacetic acid. |
| Hazard Classes and Categories | Skin Irrit. 2 (97.9%) |
| Wassergefährdungsklasse (WGK) | 3 |
| TSCA-Inventar-Status | TSCA listed |
| Zollcode | 29189090 |
| R-Sätze (R) | 36/37/38 |
| Gefahrensymbole | Xi |
| hazard_note | Irritant |
| Sicherheitshinweise (S) | 26-36-24/25 |
| Lagerklasse | 11 - Combustible Solids |
| Gefahrenklasse | Eye Irrit. 2 |
Anwendungen & Verwendung
Verwenden
2-Methoxyphenylacetic acid is used as pharmaceutical intermediate.