HuagongsheHuagongshe Chemie-Druckbericht · Nur für Forschungszwecke
2-Amino-5-chlorbenzonitril
ACBN · TIMTEC-BB SBB004050 · 4-Chloro-2-cyanoaniline · 5-CHLOROANTHRANILONITRILE · 5-Chloro-2-aminobenzonitrile · 2-AMINO-5-CHLOROBENZONITRILE · 2-amino-5-chloro-benzonitril · AMINO(2-) 5-CHLORO-BENZONITRILE
Identifikatoren & physikalische Daten
| CAS No. | 5922-60-1 |
|---|---|
| Summenformel | C7H5ClN2 |
| Durchschnittliche Molmasse | 152,58 g/mol |
| Monoisotopische Masse | 152,01412584 g/mol |
| SMILES | N#Cc1cc(Cl)ccc1N |
| InChIKey | QYRDWARBHMCOAG-UHFFFAOYSA-N |
| PubChem CID | 80019 |
| EC No. | 227-651-5 |
| DTXSID | DTXSID4022234 |
| Lokaler Name | 2-Amino-5-chlorbenzonitril |
Chemische & physikalische Eigenschaften
| XLogP | 2,6 |
|---|---|
| Polarare Oberfläche (TPSA) | 49,8 |
| H-Brücken-Donoren | 1 |
| H-Brücken-Akzeptoren | 2 |
| Frei drehbare Bindungen | 0 |
| Schwere Atome | 10 |
| Formalladung | 0 |
| Komplexität | 160 |
| Schmelzpunkt | 96-99 °C (lit.) |
| Siedepunkt | 132-135 °C/0.5 mmHg (lit.) |
| Dichte | 1.2763 (rough estimate) |
| Brechungsindex | 1.5500 (estimate) |
| Flammpunkt | >230 °F |
| Lagerbedingungen | Keep in dark place,Inert atmosphere,Room temperature |
| Löslichkeit | Chloroform (Slightly), DMSO (Slightly) |
| pKa (Säurekonstante) | 1.18±0.10(Predicted) |
| Aggregatzustand | Crystalline Needles |
| Farbe | White to light beige |
| InChI | 1S/C7H5ClN2/c8-6-1-2-7(10)5(3-6)4-9/h1-3H,10H2 |
| InChIKey | QYRDWARBHMCOAG-UHFFFAOYSA-N |
| SMILES | Nc1ccc(Cl)cc1C#N |
| CAS Datenbank | 5922-60-1(CAS DataBase Reference) |
| EPA chemische Informationen | Benzonitrile, 2-amino-5-chloro- (5922-60-1) |
Sicherheit & Vorschriften
| GHS-Einstufung | DangerH301 (14%): Toxic if swallowed [Danger Acute toxicity, oral]P261, P262, P264, P264+P265, P270, P271, P280, P301+P316, P301+P317, P302+P352, P304+P340, P305+P351+P338, P316, P317, P319, P321, P330, P332+P317, P337+P317, P361+P364, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 50 reports by companies from 9 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| Hazard Classes and Categories | Acute Tox. 3 (14%) |
| Wassergefährdungsklasse (WGK) | 3 |
| TSCA-Inventar-Status | TSCA listed |
| UN-Transportnummer | 3276 |
| Zollcode | 29269090 |
| R-Sätze (R) | 20/21/22-36/37/38 |
| Gefahrensymbole | Xn,Xi |
| hazard_note | Irritant |
| Sicherheitshinweise (S) | 26-36-36/37/39 |
| Gefahrenklasse | 6.1Acute Tox. 4 DermalAcute Tox. 4 InhalationAcute Tox. 4 OralAquatic Chronic 3Eye Irrit. 2Skin Irrit. 2STOT SE 3 |
| Verpackungsgruppe | III |
| Lagerklasse | 11 - Combustible Solids |
Anwendungen & Verwendung
Verwenden
2-Amino-5-chlorobenzonitrile was used to build up the 2,2-dioxide-1H-2,1,3-benzothiadiazine ring system.
Herstellung & Synthese
synthetische
Synthesis of 2-amino-5-chlorobenzonitrile is reported in the literature by two methods. The first method involves synthesis from 2-aminobenzonitrile, N-chlorosuccinimide an d acetonitrile. The second method involves synthesis from 5-chloroisatin-β-oxime and bis(2-ethylhexyl)phthalate. Both the methods are not feasible commercially as far as the cost and availability of raw materials are concerned.