HuagongsheHuagongshe Chemie-Druckbericht · Nur für Forschungszwecke
4-Nitrophenylisocyanat
4-Nitrophenyl · ai3-28253 · TIMTEC-BB SBB006628 · 4-Nitrophenyl isocya · 4-Nitrophenylcarbimide · 4-NITROPHENYL ISOCYANATE · P-NITROPHENYL ISOCYANATE · 4-Isocyanatonitrobenzene
Identifikatoren & physikalische Daten
| CAS No. | 100-28-7 |
|---|---|
| Summenformel | C7H4N2O3 |
| Durchschnittliche Molmasse | 164,12 g/mol |
| Monoisotopische Masse | 164,02219199 g/mol |
| SMILES | O=C=Nc1ccc([N+](=O)[O-])cc1 |
| InChIKey | GFNKTLQTQSALEJ-UHFFFAOYSA-N |
| PubChem CID | 66012 |
| EC No. | 202-836-3 |
| DTXSID | DTXSID80870440 |
| Lokaler Name | 4-Nitrophenylisocyanat |
Chemische & physikalische Eigenschaften
| XLogP | 3 |
|---|---|
| Polarare Oberfläche (TPSA) | 75,3 |
| H-Brücken-Donoren | 0 |
| H-Brücken-Akzeptoren | 4 |
| Frei drehbare Bindungen | 1 |
| Schwere Atome | 12 |
| Formalladung | 0 |
| Komplexität | 209 |
| SpringerMaterials Properties | Chemical shift |
| Schmelzpunkt | 56-59 °C(lit.) |
| Siedepunkt | 137-138 °C11 mm Hg(lit.) |
| Dichte | 1.5018 (rough estimate) |
| Brechungsindex | 1.5300 (estimate) |
| Flammpunkt | >110°C |
| Lagerbedingungen | 2-8°C |
| Löslichkeit | soluble in Benzene,TolueneInsoluble in water. |
| Aggregatzustand | Crystalline Solid |
| Farbe | Yellow |
| BRN | 389516 |
| InChI | 1S/C7H4N2O3/c10-5-8-6-1-3-7(4-2-6)9(11)12/h1-4H |
| InChIKey | GFNKTLQTQSALEJ-UHFFFAOYSA-N |
| SMILES | [O-][N+](=O)c1ccc(cc1)N=C=O |
| CAS Datenbank | 100-28-7(CAS DataBase Reference) |
| NIST chemische Informationen | Benzene, 1-isocyanato-4-nitro-(100-28-7) |
| EPA chemische Informationen | p-Nitrophenyl isocyanate (100-28-7) |
Sicherheit & Vorschriften
| GHS-Einstufung | DangerH302 (98%): 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, P317, 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 50 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 (98%) |
| F | 10-19-21 |
| Wassergefährdungsklasse (WGK) | 3 |
| TSCA-Inventar-Status | TSCA listed |
| UN-Transportnummer | 2206 |
| Zollcode | 29291090 |
| RTECS-Nr. | DA3692500 |
| R-Sätze (R) | 20/21/22-36/37/38-42 |
| Toxizität | LD50 orl-rat: 1600 mg/kg NTIS** OTS0528342 |
| Gefahrensymbole | Xn |
| Sicherheitshinweise (S) | 22-26-36/37/39-45 |
| Gefahrenklasse | 6.1(b)Acute Tox. 4 InhalationAcute Tox. 4 OralEye Irrit. 2Resp. Sens. 1Skin Irrit. 2Skin Sens. 1STOT SE 3 |
| Verpackungsgruppe | III |
| Lagerklasse | 11 - Combustible Solids |
Anwendungen & Verwendung
Verwenden
4-Nitrophenyl isocyanate is used as pharmaceutical intermediates. 4-Nitrophenyl isocyanate was used in the synthesis of 2-(5-methyl-3,4-diphenyl-1H-pyrrole-2-carbonyl)-N-(4-nitrophenyl)hydrazinecarboxamide.