1-Iodo-4-isocyanatobenzene
4-Iodophenyl isocyanate · 4-Iodophenyl isocyanate 97% · Benzene, 1-iodo-4-isocyanato-
Identifikatoren & physikalische Daten
| CAS No. | 15845-62-2 |
|---|---|
| Summenformel | C7H4INO |
| Durchschnittliche Molmasse | 245,02 g/mol |
| Monoisotopische Masse | 244,93376175 g/mol |
| SMILES | O=C=Nc1ccc(I)cc1 |
| InChIKey | KVMKUTIUJGYHBA-UHFFFAOYSA-N |
| PubChem CID | 3399787 |
| EC No. | 627-308-3 |
| DTXSID | DTXSID60392135 |
Chemische & physikalische Eigenschaften
| XLogP | 3,6 |
|---|---|
| Polarare Oberfläche (TPSA) | 29,4 |
| H-Brücken-Donoren | 0 |
| H-Brücken-Akzeptoren | 2 |
| Frei drehbare Bindungen | 1 |
| Schwere Atome | 10 |
| Formalladung | 0 |
| Komplexität | 146 |
| Schmelzpunkt | 44-48 °C(lit.) |
| Siedepunkt | 84°C 5mm |
| Dichte | 1.79±0.1 g/cm3(Predicted) |
| Flammpunkt | >230 °F |
| Lagerbedingungen | 2-8°C |
| Aggregatzustand | fused solid |
| Farbe | White |
| BRN | 2716151 |
| InChI | 1S/C7H4INO/c8-6-1-3-7(4-2-6)9-5-10/h1-4H |
| InChIKey | KVMKUTIUJGYHBA-UHFFFAOYSA-N |
| SMILES | Ic1ccc(cc1)N=C=O |
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, 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 44 reports by companies from 4 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 |
| UN-Transportnummer | 2811 |
| Zollcode | 2929100090 |
| R-Sätze (R) | 20/21/22-36/37/38 |
| Gefahrensymbole | Xn |
| Sicherheitshinweise (S) | 22-26-36 |
| Gefahrenklasse | 6.1Acute Tox. 4 DermalAcute Tox. 4 InhalationAcute Tox. 4 OralEye Irrit. 2Resp. Sens. 1Skin Irrit. 2Skin Sens. 1STOT SE 3 |
| Verpackungsgruppe | II |
| Lagerklasse | 11 - Combustible Solids |
Anwendungen & Verwendung
Verwenden
4-Iodophenyl isocyanate may be used in the preparation of:silicon-stereogenic silicon-bridged arylpyridinonesN-(4-iodophenyl)cholesteryl-3-carbamateN-(4-iodophenyl)pregnenolone-3-carbamate
Herstellung & Synthese
synthetische
To a solution of triphosgene (3.0 g, 10 mmol) and triethylamine (2.02 g, 20 mmol) in dry benzene (30 mL), a solution of 4-iodoaniline (4.3 g, 20 mmol) in dry benzene (15 mL) was added over 20 min. During the course of the addition, the temperature of the reaction mixture was increased from ambient to reflux temperature. After refluxing for 3 h, the reaction mixture was filtered. The filtrate was concentrated to obtain a residue, which was subjected to distillation under reduced pressure to afford a colorless liquid. Yield 2.21 g (45.2%).