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p-Tolylessigsure
P-TOLYLACETIC ACID · 2-p-Tolylacetic acid · Tolylacetic acid · p-Tolylacetic · ASISCHEM D13361 · p-Tolylessigsure · p-Tolyacetic acid · 4-TOLYLACETIC ACID
Identifikatoren & physikalische Daten
| CAS No. | 622-47-9 |
|---|---|
| Summenformel | C9H10O2 |
| Durchschnittliche Molmasse | 150,17 g/mol |
| Monoisotopische Masse | 150,06807956 g/mol |
| SMILES | Cc1ccc(CC(=O)O)cc1 |
| InChIKey | GXXXUZIRGXYDFP-UHFFFAOYSA-N |
| PubChem CID | 248474 |
| EC No. | 210-738-7 |
| DTXSID | DTXSID80211238 |
| Lokaler Name | p-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 | 134 |
| Schmelzpunkt | 88-92 °C (lit.) |
| Siedepunkt | 265-267 °C (lit.) |
| Dichte | 1.0858 (rough estimate) |
| Brechungsindex | 1.5002 (estimate) |
| Flammpunkt | 265-267°C |
| Lagerbedingungen | Sealed in dry,Room Temperature |
| Löslichkeit | soluble in Methanol |
| pKa (Säurekonstante) | pK1:4.370 (25°C) |
| Aggregatzustand | Fine Crystalline Powder |
| Farbe | White |
| BRN | 2043528 |
| InChI | InChI=1S/C9H10O2/c1-7-2-4-8(5-3-7)6-9(10)11/h2-5H,6H2,1H3,(H,10,11) |
| InChIKey | GXXXUZIRGXYDFP-UHFFFAOYSA-N |
| SMILES | C1(CC(O)=O)=CC=C(C)C=C1 |
| CAS Datenbank | 622-47-9(CAS DataBase Reference) |
| NIST chemische Informationen | p-Tolylacetic acid(622-47-9) |
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 49 reports by companies from 9 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 |
| RTECS-Nr. | AJ7569000 |
| R-Sätze (R) | 36/37/38 |
| Gefahrensymbole | Xi |
| Sicherheitshinweise (S) | 26-36-24/25 |
| Gefahrenklasse | IRRITANT |
| Lagerklasse | 11 - Combustible Solids |
Anwendungen & Verwendung
Verwenden
p-Tolylacetic acid is a reagent used in the preparation of quaternary amines and epithelial sodium channel inhibition in bronchial epithelium.