HuagongsheHuagongshe Chemie-Druckbericht · Nur für Forschungszwecke
(4-Methylphenoxy)essigsure
2-(p-Tolyloxy)acetic acid · AKOS BC-2692 · AKOS BB/0041 · AKOS BBS-00003725 · IFLAB-BB F1924-0029 · RARECHEM AL BO 0662 · p-Toloxyacetic acid · P-TOLYLOXY-ACETIC ACID
Identifikatoren & physikalische Daten
| CAS No. | 940-64-7 |
|---|---|
| Summenformel | C9H10O3 |
| Durchschnittliche Molmasse | 166,17 g/mol |
| Monoisotopische Masse | 166,06299418 g/mol |
| SMILES | Cc1ccc(OCC(=O)O)cc1 |
| InChIKey | SFTDDFBJWUWKMN-UHFFFAOYSA-N |
| PubChem CID | 70329 |
| ChEMBL | CHEMBL3249299 |
| EC No. | 213-374-7 |
| DTXSID | DTXSID70240193 |
| Lokaler Name | (4-Methylphenoxy)essigsure |
Chemische & physikalische Eigenschaften
| XLogP | 1,9 |
|---|---|
| Polarare Oberfläche (TPSA) | 46,5 |
| H-Brücken-Donoren | 1 |
| H-Brücken-Akzeptoren | 3 |
| Frei drehbare Bindungen | 3 |
| Schwere Atome | 12 |
| Formalladung | 0 |
| Komplexität | 148 |
| LogP (Verteilungskoeffizient) | 1.95 |
| Schmelzpunkt | 140-142 °C (lit.) |
| Siedepunkt | 297.2±15.0 °C(Predicted) |
| Dichte | 1.179±0.06 g/cm3(Predicted) |
| Lagerbedingungen | Sealed in dry,Room Temperature |
| Löslichkeit | soluble in Methanol |
| Aggregatzustand | Crystalline Powder |
| pKa (Säurekonstante) | pK1:3.215 (25°C) |
| Farbe | Slightly beige |
| BRN | 2047591 |
| InChI | 1S/C9H10O3/c1-7-2-4-8(5-3-7)12-6-9(10)11/h2-5H,6H2,1H3,(H,10,11) |
| InChIKey | SFTDDFBJWUWKMN-UHFFFAOYSA-N |
| SMILES | Cc1ccc(OCC(O)=O)cc1 |
| CAS Datenbank | 940-64-7(CAS DataBase Reference) |
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 46 reports by companies from 6 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 | 29189900 |
| R-Sätze (R) | 36/37/38 |
| Gefahrensymbole | Xi |
| Sicherheitshinweise (S) | 26-37/39-36/37/39 |
| Gefahrenklasse | IRRITANTEye Irrit. 2Skin Irrit. 2STOT SE 3 |
| Lagerklasse | 11 - Combustible Solids |
Anwendungen & Verwendung
Verwenden
(4-Methylphenoxy)acetic acid may be used in chemical synthesis studies.