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m-Nitrophenylisocyanat
M-NITROPHENYL ISOCYANATE · 3-NITROPHENYL ISOCYANATE · 3-Isocyanatonitrobenzene · 1-isocyanato-3-nitro-benzen · m-nitrophenyl isocyanate(3 · 3-Nitrophenyl isocyanate,97% · Benzene, 1-isocyanato-3-nitro- · 3-Nitrophenyl isocyanate,pract.
Identifikatoren & physikalische Daten
| CAS No. | 3320-87-4 |
|---|---|
| Summenformel | C7H4N2O3 |
| Durchschnittliche Molmasse | 164,12 g/mol |
| Monoisotopische Masse | 164,02219199 g/mol |
| SMILES | O=C=Nc1cccc([N+](=O)[O-])c1 |
| InChIKey | GFFGYTMCNVMFAJ-UHFFFAOYSA-N |
| PubChem CID | 76835 |
| EC No. | 222-025-8 |
| DTXSID | DTXSID5062976 |
| Lokaler Name | m-Nitrophenylisocyanat |
Chemische & physikalische Eigenschaften
| XLogP | 2,6 |
|---|---|
| Polarare Oberfläche (TPSA) | 75,3 |
| H-Brücken-Donoren | 0 |
| H-Brücken-Akzeptoren | 4 |
| Frei drehbare Bindungen | 1 |
| Schwere Atome | 12 |
| Formalladung | 0 |
| Komplexität | 217 |
| Schmelzpunkt | 51-52 °C(lit.) |
| Siedepunkt | 130-131 °C11 mm Hg(lit.) |
| Dichte | 1.5018 (rough estimate) |
| Brechungsindex | 1.5300 (estimate) |
| Flammpunkt | >230 °F |
| Lagerbedingungen | 2-8°C |
| Aggregatzustand | Crystalline Solid |
| Farbe | Yellow |
| InChI | 1S/C7H4N2O3/c10-5-8-6-2-1-3-7(4-6)9(11)12/h1-4H |
| InChIKey | GFFGYTMCNVMFAJ-UHFFFAOYSA-N |
| SMILES | [O-][N+](=O)c1cccc(c1)N=C=O |
| CAS Datenbank | 3320-87-4(CAS DataBase Reference) |
| EPA chemische Informationen | Benzene, 1-isocyanato-3-nitro- (3320-87-4) |
Sicherheit & Vorschriften
| GHS-Einstufung | DangerH302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]P233, P260, P261, P264, P264+P265, P270, P271, P280, P284, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P342+P316, P362+P364, P403, P403+P233, P405, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 45 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| Hazard Classes and Categories | Acute Tox. 4 (100%) |
| Wassergefährdungsklasse (WGK) | 3 |
| TSCA-Inventar-Status | TSCA listed |
| UN-Transportnummer | 2206 |
| Zollcode | 29291090 |
| R-Sätze (R) | 22-36/37/38-42/43 |
| Gefahrensymbole | Xn |
| Sicherheitshinweise (S) | 22-26-36/37-45 |
| Gefahrenklasse | 6.1Acute Tox. 4 OralEye Irrit. 2Resp. Sens. 1Skin Irrit. 2Skin Sens. 1STOT SE 3 |
| Verpackungsgruppe | III |
| Lagerklasse | 11 - Combustible Solids |
Anwendungen & Verwendung
Verwenden
3-Nitrophenyl isocyanate may be used in chemical synthesis studies.