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3,4-Diaminobenzonitrile
Compound Fr14333 · BUTTPARK 43\57-88 · 2-AMino-4-cyanoaniline · 3,4-DIAMINOBENZONITRILE · Benzonitrile,3,4-diaMino- · 4-Cyanobenzene-1,2-diamine · 1,2-DiaMino-4-cyanobenzene · 4-Cyano-o-phenylenediaMine
Identifikatoren & physikalische Daten
| CAS No. | 17626-40-3 |
|---|---|
| Summenformel | C7H7N3 |
| Durchschnittliche Molmasse | 133,15 g/mol |
| Monoisotopische Masse | 133,06399722 g/mol |
| SMILES | N#Cc1ccc(N)c(N)c1 |
| InChIKey | VWLLPPSBBHDXHK-UHFFFAOYSA-N |
| PubChem CID | 737285 |
| EC No. | 629-100-8 |
| DTXSID | DTXSID80353223 |
Chemische & physikalische Eigenschaften
| XLogP | 0,4 |
|---|---|
| Polarare Oberfläche (TPSA) | 75,8 |
| H-Brücken-Donoren | 2 |
| H-Brücken-Akzeptoren | 3 |
| Frei drehbare Bindungen | 0 |
| Schwere Atome | 10 |
| Formalladung | 0 |
| Komplexität | 157 |
| Schmelzpunkt | 144-148 °C |
| Siedepunkt | 368.7±27.0 °C(Predicted) |
| Dichte | 1.24±0.1 g/cm3(Predicted) |
| Lagerbedingungen | Keep in dark place,Inert atmosphere,Room temperature |
| Löslichkeit | Soluble in dichloromethane, methanol and ethyl acetate. |
| pKa (Säurekonstante) | 2.35±0.10(Predicted) |
| Aggregatzustand | Solid |
| Farbe | Pale brown |
| Stabilität | Store in freezer at -20°C |
| InChI | InChI=1S/C7H7N3/c8-4-5-1-2-6(9)7(10)3-5/h1-3H,9-10H2 |
| InChIKey | VWLLPPSBBHDXHK-UHFFFAOYSA-N |
| SMILES | C(#N)C1=CC=C(N)C(N)=C1 |
| CAS Datenbank | 17626-40-3(CAS DataBase Reference) |
Sicherheit & Vorschriften
| GHS-Einstufung | WarningH302 (95.6%): Harmful if swallowed [Warning Acute toxicity, oral]P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 45 reports by companies from 8 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| Hazard Classes and Categories | Acute Tox. 4 (95.6%) |
| Wassergefährdungsklasse (WGK) | 3 |
| UN-Transportnummer | 3276 |
| Zollcode | 29269090 |
| R-Sätze (R) | 22-36/37/38-20/21/22 |
| Gefahrensymbole | Xn,Xi |
| hazard_note | Irritant |
| Sicherheitshinweise (S) | 26-36-36/37 |
| Gefahrenklasse | 6.1Acute Tox. 4 OralEye Irrit. 2Skin Irrit. 2STOT SE 3 |
| Verpackungsgruppe | III |
| Lagerklasse | 11 - Combustible Solids |
Anwendungen & Verwendung
Verwenden
3,4-Diaminobenzonitrile is usually used likesynthetic intermediate.