HuagongsheHuagongshe Chemie-Druckbericht · Nur für Forschungszwecke
2,4-Dimethoxybenzoesure
2,4-Dimethoxybenzoic · 4-DiMethoxybenzoic acid · 2,4-dimethoxy-benzoicaci · NSC 6316 · 2,4-Dimethoxybe · RARECHEM AL BO 0028 · 2,4-dimethoxybenzoate · DIMETHOXYBENZOIC-2,4 ACID
Identifikatoren & physikalische Daten
| CAS No. | 91-52-1 |
|---|---|
| Summenformel | C9H10O4 |
| Durchschnittliche Molmasse | 182,17 g/mol |
| Monoisotopische Masse | 182,0579088 g/mol |
| SMILES | COc1ccc(C(=O)O)c(OC)c1 |
| InChIKey | GPVDHNVGGIAOQT-UHFFFAOYSA-N |
| PubChem CID | 7052 |
| ChEMBL | CHEMBL463921 |
| EC No. | 202-074-1 |
| DTXSID | DTXSID1059026 |
| Lokaler Name | 2,4-Dimethoxybenzoesure |
Chemische & physikalische Eigenschaften
| XLogP | 1,6 |
|---|---|
| Polarare Oberfläche (TPSA) | 55,8 |
| H-Brücken-Donoren | 1 |
| H-Brücken-Akzeptoren | 4 |
| Frei drehbare Bindungen | 3 |
| Schwere Atome | 13 |
| Formalladung | 0 |
| Komplexität | 180 |
| SpringerMaterials Properties | Boiling point |
| Endocrine Disruptors | Potential endocrine disrupting compound |
| Schmelzpunkt | 107-109 °C (lit.) |
| Siedepunkt | 275.56°C (rough estimate) |
| Dichte | 1.2481 (rough estimate) |
| Brechungsindex | 1.4500 (estimate) |
| Lagerbedingungen | Sealed in dry,Room Temperature |
| Aggregatzustand | Powder |
| pKa (Säurekonstante) | 4.36±0.10(Predicted) |
| Farbe | White to off-white |
| Löslichkeit | slightly soluble |
| BRN | 2210860 |
| InChI | 1S/C9H10O4/c1-12-6-3-4-7(9(10)11)8(5-6)13-2/h3-5H,1-2H3,(H,10,11) |
| InChIKey | GPVDHNVGGIAOQT-UHFFFAOYSA-N |
| SMILES | COc1ccc(C(O)=O)c(OC)c1 |
| LogP (Verteilungskoeffizient) | 1.588 (est) |
| CAS Datenbank | 91-52-1(CAS DataBase Reference) |
| NIST chemische Informationen | Benzoic acid, 2,4-dimethoxy-(91-52-1) |
| EPA chemische Informationen | Benzoic acid, 2,4-dimethoxy- (91-52-1) |
Sicherheit & Vorschriften
| GHS-Einstufung | WarningH315 (97.8%): 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. |
|---|---|
| Regulatorische Informationen | Benzoic acid, 2,4-dimethoxy-: Does not have an individual approval but may be used under an appropriate group standard |
| Hazard Classes and Categories | Skin Irrit. 2 (97.8%) |
| Wassergefährdungsklasse (WGK) | 3 |
| TSCA-Inventar-Status | TSCA listed |
| Zollcode | 29189090 |
| R-Sätze (R) | 36/37/38 |
| Gefahrensymbole | Xi |
| Sicherheitshinweise (S) | 26-37/39-36 |
| Lagerklasse | 11 - Combustible Solids |
Anwendungen & Verwendung
Verwenden
Yttrium and heavy lanthanide complexes is synthesised with 2, 4-dimethoxybenzoic acid and thermal and spectral features is studied. In the case of the electron-rich aromatic system 2,4-dimethoxybenzoic acid reduction of the intermediate HOBt ester is slow, and good.