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4,5-Dimethoxyanthranilsure
4,5-Dimethoxy-2-aminobenzoic acid · LR-79 · TIMTEC-BB SBB007800 · RARECHEM AL BO 1315 · 6-AMINOVERATRIC ACID · LABOTEST-BB LT00080709 · 4,5-DimethoxyanthraniL · 5-diMethoxybenzoic acid
Identifikatoren & physikalische Daten
| CAS No. | 5653-40-7 |
|---|---|
| Summenformel | C9H11NO4 |
| Durchschnittliche Molmasse | 197,19 g/mol |
| Monoisotopische Masse | 197,06880783 g/mol |
| SMILES | COc1cc(N)c(C(=O)O)cc1OC |
| InChIKey | HJVAVGOPTDJYOJ-UHFFFAOYSA-N |
| PubChem CID | 79736 |
| EC No. | 227-095-3 |
| DTXSID | DTXSID90205087 |
| Lokaler Name | 4,5-Dimethoxyanthranilsure |
Chemische & physikalische Eigenschaften
| XLogP | 1,3 |
|---|---|
| Polarare Oberfläche (TPSA) | 81,8 |
| H-Brücken-Donoren | 2 |
| H-Brücken-Akzeptoren | 5 |
| Frei drehbare Bindungen | 3 |
| Schwere Atome | 14 |
| Formalladung | 0 |
| Komplexität | 209 |
| Endocrine Disruptors | Potential endocrine disrupting compound |
| Schmelzpunkt | 169-173 °C (dec.) (lit.) |
| Siedepunkt | 334.28°C (rough estimate) |
| Dichte | 1.3075 (rough estimate) |
| Brechungsindex | 1.5270 (estimate) |
| Lagerbedingungen | Keep in dark place,Sealed in dry,Room Temperature |
| Löslichkeit | Acetontrile (Slightly), DMSO (Slightly), Methanol (Slightly)Soluble in Methanol and Water |
| Aggregatzustand | Crystalline Powder |
| pKa (Säurekonstante) | 2.35±0.10(Predicted) |
| Farbe | White, beige, or gray to brown |
| BRN | 782814 |
| Stabilität | May be Sensitive To Air Oxidation, Light Sensitive |
| Hauptanwendungen | peptide synthesis |
| InChI | InChI=1S/C9H11NO4/c1-13-7-3-5(9(11)12)6(10)4-8(7)14-2/h3-4H,10H2,1-2H3,(H,11,12) |
| InChIKey | HJVAVGOPTDJYOJ-UHFFFAOYSA-N |
| SMILES | C(O)(=O)C1=CC(OC)=C(OC)C=C1N |
| CAS Datenbank | 5653-40-7(CAS DataBase Reference) |
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 47 reports by companies from 7 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 | 29225090 |
| R-Sätze (R) | 36/37/38 |
| Gefahrensymbole | Xi |
| Sicherheitshinweise (S) | 37/39-26-36 |
| Lagerklasse | 11 - Combustible Solids |
| Gefahrenklasse | Eye Irrit. 2Skin Irrit. 2STOT SE 3 |
Anwendungen & Verwendung
Verwenden
2-Amino-4,5-dimethoxybenzoic acid is an important raw material and intermediate used in organic synthesis, pharmaceuticals, agrochemicals and dyestuff.