HuagongsheHuagongshe Chemie-Druckbericht · Nur für Forschungszwecke
(p-Formylphenoxy)essigsure
4-Formyl-PAA · AKOS B004256 · AKOS AU36-M42 · ASISCHEM R21550 · 4-FORMYL-PAA LINKER · 4-FORMYLPHENOXYACETIC ACID · P-FORMYLPHENOXYACETIC ACID · (4-formylphenoxy)-aceticaci
Identifikatoren & physikalische Daten
| CAS No. | 22042-71-3 |
|---|---|
| Summenformel | C9H8O4 |
| Durchschnittliche Molmasse | 180,16 g/mol |
| Monoisotopische Masse | 180,04225874 g/mol |
| SMILES | O=Cc1ccc(OCC(=O)O)cc1 |
| InChIKey | OYNIIKHNXNPSAG-UHFFFAOYSA-N |
| PubChem CID | 89177 |
| EC No. | 244-749-3 |
| DTXSID | DTXSID9066754 |
| Lokaler Name | (p-Formylphenoxy)essigsure |
Chemische & physikalische Eigenschaften
| XLogP | 0,8 |
|---|---|
| Polarare Oberfläche (TPSA) | 63,6 |
| H-Brücken-Donoren | 1 |
| H-Brücken-Akzeptoren | 4 |
| Frei drehbare Bindungen | 4 |
| Schwere Atome | 13 |
| Formalladung | 0 |
| Komplexität | 182 |
| LogP (Verteilungskoeffizient) | 0.79 |
| Schmelzpunkt | 193-196 °C |
| Siedepunkt | 272.96°C (rough estimate) |
| Dichte | 1.2933 (rough estimate) |
| Brechungsindex | 1.4500 (estimate) |
| Lagerbedingungen | Inert atmosphere,2-8°C |
| Löslichkeit | Soluble in hot methanol within almost transparency. |
| Aggregatzustand | Crystalline Powder |
| pKa (Säurekonstante) | 3.04±0.10(Predicted) |
| Farbe | Beige |
| BRN | 779885 |
| InChI | InChI=1S/C9H8O4/c10-5-7-1-3-8(4-2-7)13-6-9(11)12/h1-5H,6H2,(H,11,12) |
| InChIKey | OYNIIKHNXNPSAG-UHFFFAOYSA-N |
| SMILES | C(O)(=O)COC1=CC=C(C=O)C=C1 |
| CAS Datenbank | 22042-71-3(CAS DataBase Reference) |
| EPA chemische Informationen | Acetic acid, (4-formylphenoxy)- (22042-71-3) |
Sicherheit & Vorschriften
| GHS-Einstufung | WarningH302 (88.9%): Harmful if swallowed [Warning Acute toxicity, oral]P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, 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 | Acute Tox. 4 (88.9%) |
| Wassergefährdungsklasse (WGK) | 3 |
| TSCA-Inventar-Status | TSCA listed |
| Zollcode | 29189900 |
| R-Sätze (R) | 22-36/37/38 |
| Gefahrensymbole | Xn,Xi |
| Sicherheitshinweise (S) | 26-36 |
| Gefahrenklasse | IRRITANTAcute Tox. 4 OralEye Irrit. 2Skin Irrit. 2STOT SE 3 |
| Lagerklasse | 11 - Combustible Solids |
Anwendungen & Verwendung
Verwenden
4-Formylphenoxyacetic acid is used as an organic chemical synthesis intermediate.