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1,3-Dichlor-5-isocyanatobenzol
1,3-Dichloro-5-isocyanatobenzene · 3,5-Dichlorophenyl i · 3,5-Dichlorophenyl isocyate · 3,5-Dichlorophenylisocyantae · 3,5-DICHLOROPHENYL ISOCYANATE · 3,5-DICHLOROISOCYANATOBENZENE · 3,5-dichlorobenzene isocyanate · 3,5-DichlorophenylIsocyanate>1-Isocyanato-3,5-dichlorobenzene
Identifikatoren & physikalische Daten
| CAS No. | 34893-92-0 |
|---|---|
| Summenformel | C7H3Cl2NO |
| Durchschnittliche Molmasse | 188,01 g/mol |
| Monoisotopische Masse | 186,95916908 g/mol |
| SMILES | O=C=Nc1cc(Cl)cc(Cl)c1 |
| InChIKey | XEFUJGURFLOFAN-UHFFFAOYSA-N |
| PubChem CID | 94460 |
| EC No. | 252-276-9 |
| DTXSID | DTXSID2067878 |
| Lokaler Name | 1,3-Dichlor-5-isocyanatobenzol |
Chemische & physikalische Eigenschaften
| XLogP | 4 |
|---|---|
| Polarare Oberfläche (TPSA) | 29,4 |
| H-Brücken-Donoren | 0 |
| H-Brücken-Akzeptoren | 2 |
| Frei drehbare Bindungen | 1 |
| Schwere Atome | 11 |
| Formalladung | 0 |
| Komplexität | 169 |
| Schmelzpunkt | 32-34 °C (lit.) |
| Siedepunkt | 243 °C |
| Dichte | 1.38 g/mL at 25 °C (lit.) |
| Dampfdruck | 4.7-8.1Pa at 25℃ |
| Brechungsindex | 1.6000 (estimate) |
| Flammpunkt | >230 °F |
| Lagerbedingungen | -20°C Freezer |
| Löslichkeit | decomposes |
| Aggregatzustand | Low Melting Solid |
| Farbe | White to slightly yellow |
| BRN | 510282 |
| Henry-Konstante | 7.7×10-2 mol/(m3Pa) at 25℃, Zhang et al. (2010) |
| InChI | 1S/C7H3Cl2NO/c8-5-1-6(9)3-7(2-5)10-4-11/h1-3H |
| InChIKey | XEFUJGURFLOFAN-UHFFFAOYSA-N |
| SMILES | Clc1cc(Cl)cc(c1)N=C=O |
| LogP (Verteilungskoeffizient) | 3.88 |
| CAS Datenbank | 34893-92-0(CAS DataBase Reference) |
| NIST chemische Informationen | 3,5-Dichlorophenyl isocyanate(34893-92-0) |
| EPA chemische Informationen | 3,5-Dichlorophenyl isocyanate (34893-92-0) |
Sicherheit & Vorschriften
| GHS-Einstufung | DangerH301 (27%): Toxic if swallowed [Danger Acute toxicity, oral]P233, P260, P261, P262, P264, P264+P265, P270, P271, P280, P284, P301+P316, P302+P352, P304+P340, P305+P351+P338, P316, P319, P320, P321, P330, P332+P317, P337+P317, P342+P316, P361+P364, P362+P364, P403, P403+P233, P405, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 152 reports by companies from 9 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| Regulatorische Informationen | Status: Active Update: 22-06-2017 https://echa.europa.eu/registration-dossier/-/registered-dossier/1925 |
| Hazard Classes and Categories | Acute Tox. 3 (27%) |
| F | 19-21 |
| Wassergefährdungsklasse (WGK) | 3 |
| TSCA-Inventar-Status | TSCA listed |
| UN-Transportnummer | UN 2250 6.1/PG 2 |
| Zollcode | 29291090 |
| R-Sätze (R) | 23/24/25-36/37/38-42-26 |
| Gefahrensymbole | T,T+ |
| Sicherheitshinweise (S) | 26-27-36/37/39-45-38-37/39-28A |
| Gefahrenklasse | 6.1Acute Tox. 1 InhalationAquatic Chronic 2Eye Irrit. 2Resp. Sens. 1Skin Irrit. 2Skin Sens. 1ASTOT SE 3 |
| Verpackungsgruppe | II |
| Lagerklasse | 6.1A - Combustible acute toxic Cat. 1 and 2very toxic hazardous materials |
Anwendungen & Verwendung
Verwenden
3,5-Dichlorophenyl isocyanate is used as an intermediate for medicine and in iprodione. It is also useful for proteomic research.