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3,4-Diaminobenzoesaeure
3,4-diaminobenzoate · 3,4-diaminebenzoic acid · RARECHEM AL BO 0903 · TIMTEC-BB SBB000111 · 3,4-Diaminobenzoesure · 4-DiaMinobenzoic acid · 4-Carboxyphenyldiamine · 3,4-DIAMINOBENZOIC ACID
Identifikatoren & physikalische Daten
| CAS No. | 619-05-6 |
|---|---|
| Summenformel | C7H8N2O2 |
| Durchschnittliche Molmasse | 152,15 g/mol |
| Monoisotopische Masse | 152,0585775 g/mol |
| SMILES | Nc1ccc(C(=O)O)cc1N |
| InChIKey | HEMGYNNCNNODNX-UHFFFAOYSA-N |
| PubChem CID | 69263 |
| ChEMBL | CHEMBL3305820 |
| EC No. | 210-577-2 |
| DTXSID | DTXSID00210920 |
| Lokaler Name | 3,4-Diaminobenzoesaeure |
Chemische & physikalische Eigenschaften
| XLogP | 0,2 |
|---|---|
| Polarare Oberfläche (TPSA) | 89,3 |
| H-Brücken-Donoren | 3 |
| H-Brücken-Akzeptoren | 4 |
| Frei drehbare Bindungen | 1 |
| Schwere Atome | 11 |
| Formalladung | 0 |
| Komplexität | 161 |
| Stoffklassen | Other Classes -> Benzoic Acid Derivatives |
| Kosmetika | Hair dyeing |
| LogP (Verteilungskoeffizient) | 0.13 |
| Dampfdruck | 0.00000956 [mmHg] |
| Physical Description | Grey or brown powder[Alfa Aesar MSDS] |
| Schmelzpunkt | 208-210 °C (dec.) (lit.) |
| Siedepunkt | 274.61°C (rough estimate) |
| Dichte | 1.2804 (rough estimate) |
| Brechungsindex | 1.5200 (estimate) |
| Lagerbedingungen | Keep in dark place,Inert atmosphere,Room temperature |
| Aggregatzustand | Powder |
| pKa (Säurekonstante) | 5.02±0.10(Predicted) |
| Farbe | Brown |
| Löslichkeit | Soluble in water (2.2 mg/ml at 20°C), DMF, and methanol (10 mg/ml). |
| BRN | 775892 |
| Hauptanwendungen | peptide synthesis |
| Kosmetik-Inhaltsstoffe Funktionen | HAIR DYEING |
| InChI | InChI=1S/C7H8N2O2/c8-5-2-1-4(7(10)11)3-6(5)9/h1-3H,8-9H2,(H,10,11) |
| InChIKey | HEMGYNNCNNODNX-UHFFFAOYSA-N |
| SMILES | C(O)(=O)C1=CC=C(N)C(N)=C1 |
| LogP (Verteilungskoeffizient) | 0.130 |
| CAS Datenbank | 619-05-6(CAS DataBase Reference) |
Sicherheit & Vorschriften
| GHS-Einstufung | This chemical does not meet GHS hazard criteria for 97.7% (2008 of 2056) of all reports.Not ClassifiedAggregated GHS information provided per 2056 reports by companies from 9 notifications to the ECHA C&L Inventory. |
|---|---|
| Regulatorische Informationen | Chemical: Benzoic acid, 3,4-diamino- |
| Gefahrenübersicht | A skin and strong eye irritant[Alfa Aesar MSDS] See 3,4-Diaminotoluene. |
| Hazard Classes and Categories | Not Classified |
| Wassergefährdungsklasse (WGK) | 1 |
| Zollcode | 29163990 |
| R-Sätze (R) | 36/37/38 |
| Gefahrensymbole | Xi |
| hazard_note | Irritant |
| Sicherheitshinweise (S) | 26-36-37/39 |
| Lagerklasse | 11 - Combustible Solids |
Anwendungen & Verwendung
Verwenden
3,4-Diaminobenzoic acid undergoes cyclocondensations to form, for example, quinoxalines1 and benzimidazoles. It acts as a redox label for electrochemical detection of single base mismatches.