HuagongsheHuagongshe Chemie-Druckbericht · Nur für Forschungszwecke
3-Nitrobenzonitril
M-NITROBENZONITRILE · 3-NBN · NSC 5382 · AKOS B004093 · m-nitrobenzene · 3-Nitrbenzonitrile · Betweennitrobenzene · 3-nitro-benzonitril
Identifikatoren & physikalische Daten
| CAS No. | 619-24-9 |
|---|---|
| Summenformel | C7H4N2O2 |
| Durchschnittliche Molmasse | 148,12 g/mol |
| Monoisotopische Masse | 148,02727737 g/mol |
| SMILES | N#Cc1cccc([N+](=O)[O-])c1 |
| InChIKey | RUSAWEHOGCWOPG-UHFFFAOYSA-N |
| PubChem CID | 12079 |
| ChEMBL | CHEMBL57012 |
| EC No. | 210-587-7 |
| DTXSID | DTXSID5060697 |
| Lokaler Name | 3-Nitrobenzonitril |
Chemische & physikalische Eigenschaften
| XLogP | 1,2 |
|---|---|
| Polarare Oberfläche (TPSA) | 69,6 |
| H-Brücken-Donoren | 0 |
| H-Brücken-Akzeptoren | 3 |
| Frei drehbare Bindungen | 0 |
| Schwere Atome | 11 |
| Formalladung | 0 |
| Komplexität | 200 |
| Stoffklassen | Nitrogen Compounds -> Nitriles |
| SpringerMaterials Properties | 13C nuclear magnetic resonance spectrum |
| LogP (Verteilungskoeffizient) | 1.3 |
| Dampfdruck | 0.00217 [mmHg] |
| Physical Description | Pale yellow powder with an almond-like odor[Alfa Aesar MSDS] |
| Schmelzpunkt | 114-117 °C(lit.) |
| Siedepunkt | 165 °C (21 mmHg) |
| Dichte | 0.33 g/cm3 (20℃) |
| Brechungsindex | 1.5300 (estimate) |
| Flammpunkt | 165°C/21mm |
| Lagerbedingungen | Store below +30°C. |
| Löslichkeit | very soluble in Ether |
| Aggregatzustand | Crystalline Powder or Needles |
| Farbe | Yellow |
| BRN | 637674 |
| InChI | InChI=1S/C7H4N2O2/c8-5-6-2-1-3-7(4-6)9(10)11/h1-4H |
| InChIKey | RUSAWEHOGCWOPG-UHFFFAOYSA-N |
| SMILES | C(#N)C1=CC=CC([N+]([O-])=O)=C1 |
| CAS Datenbank | 619-24-9(CAS DataBase Reference) |
| NIST chemische Informationen | Benzonitrile, 3-nitro-(619-24-9) |
| EPA chemische Informationen | Benzonitrile, 3-nitro- (619-24-9) |
Sicherheit & Vorschriften
| GHS-Einstufung | DangerH301 (14.6%): Toxic if swallowed [Danger Acute toxicity, oral]P261, P264, P270, P271, P280, P301+P316, P301+P317, P302+P352, P304+P340, P317, P321, P330, P362+P364, P405, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 48 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| Regulatorische Informationen | Status: No longer Valid Update: 07-11-2017 https://echa.europa.eu/registration-dossier/-/registered-dossier/21231Benzonitrile, 3-nitro-: Does not have an individual approval but may be used under an appropriate group standard |
| Gefahrenübersicht | Causes somnolence and cyanosis in oral lethal-dose studies of rats[RTECS] May cause irritationMay induce methemoglobinemiaHarmful by skin absorptionToxic by ingestion[Alfa Aesar MSDS] See NITRILES. See Nitrobenzene. |
| Hazard Classes and Categories | Acute Tox. 3 (14.6%) |
| Unerwünschte Wirkungen | Methemoglobinemia - The presence of increased methemoglobin in the bloodthe compound is classified as secondary toxic effect |
| Wassergefährdungsklasse (WGK) | 3 |
| TSCA-Inventar-Status | TSCA listed |
| UN-Transportnummer | UN 3439 6.1/PG 2 |
| Zollcode | 29269095 |
| RTECS-Nr. | DI4900000 |
| R-Sätze (R) | 20/22-20/21/22-23/24/25 |
| Gefahrensymbole | Xn,T,Xi |
| hazard_note | Irritant |
| Sicherheitshinweise (S) | 22-24/25-36/37-45-36/37/39-26 |
| Gefahrenklasse | 6.1Acute Tox. 4 Oral |
| Verpackungsgruppe | III |
| Lagerklasse | 11 - Combustible Solids |
Anwendungen & Verwendung
Verwenden
3-Nitrobenzonitrile is a compound useful in organic synthesis.