HuagongsheHuagongshe Chemie-Druckbericht · Nur für Forschungszwecke
3-Aminobenzonitril
3-CYANOANILINE · Benzonitrile, m-amino- · M-CYANOANILINE · 3-Cyanophenylamine · 3-AMINOBENZONITRIL · 3-Aminobenonitrile · M-AMINOBENZONITRILE · 3-AMINOBENZONITRILE
Identifikatoren & physikalische Daten
| CAS No. | 2237-30-1 |
|---|---|
| Summenformel | C7H6N2 |
| Durchschnittliche Molmasse | 118,14 g/mol |
| Monoisotopische Masse | 118,05309819 g/mol |
| SMILES | N#Cc1cccc(N)c1 |
| InChIKey | NJXPYZHXZZCTNI-UHFFFAOYSA-N |
| PubChem CID | 16702 |
| ChEMBL | CHEMBL326475 |
| EC No. | 218-800-5 |
| DTXSID | DTXSID90176905 |
| Lokaler Name | 3-Aminobenzonitril |
Chemische & physikalische Eigenschaften
| XLogP | 1,1 |
|---|---|
| Polarare Oberfläche (TPSA) | 49,8 |
| H-Brücken-Donoren | 1 |
| H-Brücken-Akzeptoren | 2 |
| Frei drehbare Bindungen | 0 |
| Schwere Atome | 9 |
| Formalladung | 0 |
| Komplexität | 133 |
| SpringerMaterials Properties | 13C nuclear magnetic resonance spectrum |
| Schmelzpunkt | 48-53 °C(lit.) |
| Siedepunkt | 288-290 °C |
| Dichte | 1.5511 (rough estimate) |
| Brechungsindex | 1.5500 (estimate) |
| Flammpunkt | 112 °C |
| Löslichkeit | soluble in Methanol |
| Aggregatzustand | Crystalline Solid |
| pKa (Säurekonstante) | 2.75(at 25℃) |
| Farbe | Brown |
| BRN | 636498 |
| InChI | InChI=1S/C7H6N2/c8-5-6-2-1-3-7(9)4-6/h1-4H,9H2 |
| InChIKey | NJXPYZHXZZCTNI-UHFFFAOYSA-N |
| SMILES | C(#N)C1=CC=CC(N)=C1 |
| CAS Datenbank | 2237-30-1(CAS DataBase Reference) |
| NIST chemische Informationen | Benzonitrile, 3-amino-(2237-30-1) |
Sicherheit & Vorschriften
| GHS-Einstufung | DangerH302 (92%): Harmful if swallowed [Warning Acute toxicity, oral]P261, P262, P264, P264+P265, P270, P271, P272, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P316, P317, P321, P330, P333+P317, P337+P317, P361+P364, P362+P364, P405, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 50 reports by companies from 8 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| Regulatorische Informationen | Benzonitrile, 3-amino-: Does not have an individual approval but may be used under an appropriate group standard |
| Hazard Classes and Categories | Acute Tox. 4 (92%) |
| Wassergefährdungsklasse (WGK) | 3 |
| UN-Transportnummer | 3276 |
| Zollcode | 29214200 |
| RTECS-Nr. | DI2454000 |
| R-Sätze (R) | 20/21/22-43-22-36/37/38 |
| Gefahrensymbole | Xn,Xi |
| hazard_note | Harmful |
| Sicherheitshinweise (S) | 36/37-36-26 |
| Gefahrenklasse | 6.1Acute Tox. 4 DermalAcute Tox. 4 InhalationAcute Tox. 4 OralSkin Sens. 1 |
| Verpackungsgruppe | III |
| Lagerklasse | 11 - Combustible Solids |
Anwendungen & Verwendung
Verwenden
3-Aminobenzonitrile was used in the synthesis of series of 1-substituted-3(5)-(6-methylpyridin-2-yl)-4-(quinoxalin-6-yl)pyrazoles. It was also used in the preparation of highly substituted γ-lactam analogues of a thiazolidinone follicle stimulating hormone receptor agonist.