HuagongsheHuagongshe Chemie-Druckbericht · Nur für Forschungszwecke
2,5-Dimethoxybenzoesure
2,5-dimethoxybenzoate · RARECHEM AL BO 0325 · 2,5-Dimethoxybenzoic · 2,5-DIMETHHOXYBENZOICACID · 2,5-DIMETHOXYBENZOIC ACID · 2,5-DimethoxybenzoicAcid>Benzoic acid, 2,5-dimethoxy- · GENTISIC ACID DIMETHYL ETHER · 2,5-Dimethoxybenzoic acid 98%
Identifikatoren & physikalische Daten
| CAS No. | 2785-98-0 |
|---|---|
| Summenformel | C9H10O4 |
| Durchschnittliche Molmasse | 182,17 g/mol |
| Monoisotopische Masse | 182,0579088 g/mol |
| SMILES | COc1ccc(OC)c(C(=O)O)c1 |
| InChIKey | NYJBTJMNTNCTCP-UHFFFAOYSA-N |
| PubChem CID | 76027 |
| ChEMBL | CHEMBL3415517 |
| EC No. | 220-503-0 |
| DTXSID | DTXSID10182164 |
| Lokaler Name | 2,5-Dimethoxybenzoesure |
Chemische & physikalische Eigenschaften
| XLogP | 1,3 |
|---|---|
| Polarare Oberfläche (TPSA) | 55,8 |
| H-Brücken-Donoren | 1 |
| H-Brücken-Akzeptoren | 4 |
| Frei drehbare Bindungen | 3 |
| Schwere Atome | 13 |
| Formalladung | 0 |
| Komplexität | 180 |
| Kovats Retention Index | 1431 |
| Schmelzpunkt | 76-78 °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 to crystal |
| pKa (Säurekonstante) | 3.97±0.10(Predicted) |
| Farbe | White to Almost white |
| BRN | 2097993 |
| InChI | InChI=1S/C9H10O4/c1-12-6-3-4-8(13-2)7(5-6)9(10)11/h3-5H,1-2H3,(H,10,11) |
| InChIKey | NYJBTJMNTNCTCP-UHFFFAOYSA-N |
| SMILES | C(O)(=O)C1=CC(OC)=CC=C1OC |
| LogP (Verteilungskoeffizient) | 1.281 (est) |
| CAS Datenbank | 2785-98-0(CAS DataBase Reference) |
| NIST chemische Informationen | Benzoic acid, 2,5-dimethoxy-(2785-98-0) |
Sicherheit & Vorschriften
| GHS-Einstufung | WarningH315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]H335 (97.9%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposureRespiratory tract 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 47 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website. |
|---|---|
| Hazard Classes and Categories | Skin Irrit. 2 (100%)Eye Irrit. 2 (100%)STOT SE 3 (97.9%) |
| Wassergefährdungsklasse (WGK) | 3 |
| Zollcode | 29189900 |
| R-Sätze (R) | 36/37/38-22 |
| Gefahrensymbole | Xn,Xi |
| Sicherheitshinweise (S) | 37/39-26-36/37-36 |
| Lagerklasse | 11 - Combustible Solids |
| Gefahrenklasse | Eye Irrit. 2Skin Irrit. 2STOT SE 3 |
Anwendungen & Verwendung
Verwenden
2,5-Dimethoxybenzoic acid has been used in synthesis of:galbulimima alkaloid GB 133,4-dihydrofluoren-2(1H)-ones via reductive alkylation