HuagongsheHuagongshe Chemie-Druckbericht · Nur für Forschungszwecke
3,5-Diaminobenzoesure
3,5-DABA · 3,5-DiaMinoben · 3, 5-2 aMino acid · DiaMinobenzoic aci · 3,5-Diaminobenzoic a · 3,5-DIACETYLPYRAZINE · 3,5-eranjibenjiasuan · 3,5-diamino-benzoicaci
Identifikatoren & physikalische Daten
| CAS No. | 535-87-5 |
|---|---|
| Summenformel | C7H8N2O2 |
| Durchschnittliche Molmasse | 152,15 g/mol |
| Monoisotopische Masse | 152,0585775 g/mol |
| SMILES | Nc1cc(N)cc(C(=O)O)c1 |
| InChIKey | UENRXLSRMCSUSN-UHFFFAOYSA-N |
| PubChem CID | 12062 |
| ChEMBL | CHEMBL337700 |
| EC No. | 208-621-0 |
| DTXSID | DTXSID1044437 |
| Lokaler Name | 3,5-Diaminobenzoesure |
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 | 151 |
| Stoffklassen | Nitrogen Compounds -> Aminobenzoic Acids |
| Physical Description | Gray or brown powder[Alfa Aesar MSDS] |
| Collision Cross Section | 136.6 Ų [M-H]- [CCS Type: DTBuffer gas: N2Ionization: ESI-Dataset: TOXCASTSource Identifier: DTXSID1044437] |
| Schmelzpunkt | 235-238 °C (dec.) (lit.) |
| Siedepunkt | 274.61°C (rough estimate) |
| Dichte | 1.2804 (rough estimate) |
| Dampfdruck | 0Pa at 25℃ |
| Brechungsindex | 1.5200 (estimate) |
| Flammpunkt | 235-240°C |
| Lagerbedingungen | Keep in dark place,Sealed in dry,Room Temperature |
| Löslichkeit | DMSO (Sparingly), Methanol (Slightly)Very soluble in water. |
| Aggregatzustand | Powder |
| pKa (Säurekonstante) | pK1:5.30 (25°C) |
| Farbe | White to gray |
| Decomposition | 235-240 ºC |
| Merck | 14,2978 |
| BRN | 2086484 |
| InChI | 1S/C7H8N2O2/c8-5-1-4(7(10)11)2-6(9)3-5/h1-3H,8-9H2,(H,10,11) |
| InChIKey | UENRXLSRMCSUSN-UHFFFAOYSA-N |
| SMILES | Nc1cc(N)cc(c1)C(O)=O |
| LogP (Verteilungskoeffizient) | -0.51 |
| CAS Datenbank | 535-87-5(CAS DataBase Reference) |
| EPA chemische Informationen | Benzoic acid, 3,5-diamino- (535-87-5) |
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 48 reports by companies from 8 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.Not Classified |
|---|---|
| Regulatorische Informationen | Status: Cease Manufacture Update: 10-03-2017 https://echa.europa.eu/registration-dossier/-/registered-dossier/19028Benzoic acid, 3,5-diamino-: Does not have an individual approval but may be used under an appropriate group standard |
| Gefahrenübersicht | A skin, respiratory tract, and strong eye irritant[Alfa Aesar MSDS] |
| Hazard Classes and Categories | Skin Irrit. 2 (100%) |
| Wassergefährdungsklasse (WGK) | 3 |
| TSCA-Inventar-Status | TSCA listed |
| Zollcode | 29224995 |
| RTECS-Nr. | DG6186000 |
| R-Sätze (R) | 36/37/38 |
| Gefahrensymbole | Xi |
| hazard_note | Irritant |
| Sicherheitshinweise (S) | 26-36-37/39 |
| Lagerklasse | 11 - Combustible Solids |
Anwendungen & Verwendung
Verwenden
3,5-diaminobenzoic acid be used as organic intermediates.