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2,5-Dimethoxyphenylessigsure
2,5-DIMETHOXYPHENYLACETIC ACID · AKOS BBS-00000244 · RARECHEM AL BO 0334 · (2,5-Dimethoxyphenyl) · (2,5-Dimethoxy)acetic acid · 2,5-DIMETHOXY-PHENETHYL ACID · 2,5-dimethoxy-benzeneaceticaci · 2,5-dimethoxy-benzeneacetic acid
Identifikatoren & physikalische Daten
| CAS No. | 1758-25-4 |
|---|---|
| Summenformel | C10H12O4 |
| Durchschnittliche Molmasse | 196,2 g/mol |
| Monoisotopische Masse | 196,07355886 g/mol |
| SMILES | COc1ccc(OC)c(CC(=O)O)c1 |
| InChIKey | BBZDYQUXRFATHZ-UHFFFAOYSA-N |
| PubChem CID | 74469 |
| ChEMBL | CHEMBL1429504 |
| EC No. | 217-151-5 |
| DTXSID | DTXSID1061948 |
| Lokaler Name | 2,5-Dimethoxyphenylessigsure |
Chemische & physikalische Eigenschaften
| XLogP | 1,3 |
|---|---|
| Polarare Oberfläche (TPSA) | 55,8 |
| H-Brücken-Donoren | 1 |
| H-Brücken-Akzeptoren | 4 |
| Frei drehbare Bindungen | 4 |
| Schwere Atome | 14 |
| Formalladung | 0 |
| Komplexität | 193 |
| Schmelzpunkt | 123-125 °C(lit.) |
| Siedepunkt | 293.08°C (rough estimate) |
| Dichte | 1.2166 (rough estimate) |
| Brechungsindex | 1.5430 (estimate) |
| Lagerbedingungen | Sealed in dry,Room Temperature |
| Aggregatzustand | powder to crystal |
| pKa (Säurekonstante) | 4.03±0.10(Predicted) |
| Farbe | White to Yellow to Green |
| InChI | InChI=1S/C10H12O4/c1-13-8-3-4-9(14-2)7(5-8)6-10(11)12/h3-5H,6H2,1-2H3,(H,11,12) |
| InChIKey | BBZDYQUXRFATHZ-UHFFFAOYSA-N |
| SMILES | C1(CC(O)=O)=CC(OC)=CC=C1OC |
| CAS Datenbank | 1758-25-4(CAS DataBase Reference) |
| NIST chemische Informationen | Acetic acid, 2,5-dimethoxyphenyl-(1758-25-4) |
| EPA chemische Informationen | Benzeneacetic acid, 2,5-dimethoxy- (1758-25-4) |
Sicherheit & Vorschriften
| GHS-Einstufung | WarningH315 (13.3%): 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 (13.3%) |
| Wassergefährdungsklasse (WGK) | 3 |
| TSCA-Inventar-Status | TSCA listed |
| Zollcode | 29189900 |
| R-Sätze (R) | 36/37/38-22-36/37 |
| Gefahrensymbole | Xn,Xi |
| Sicherheitshinweise (S) | 22-24/25-36/37-26 |
| Gefahrenklasse | IRRITANTEye Irrit. 2STOT SE 3 |
| Lagerklasse | 11 - Combustible Solids |
Anwendungen & Verwendung
Verwenden
2,5-Dimethoxybenzeneacetic Acid is a useful reagent for organic synthesis and also a pharmaceutical intermediate.