HuagongsheHuagongshe Chemie-Druckbericht · Nur für Forschungszwecke
3,4-Difluorophenyl isocyanate
3,4-Difluorophenyl isocyanate · 3,4-DifluorophenylIsocyanate>3,4-Difluoro-1-isocyanatobenzene · 3,4-Difluorophenyl isocyanate 2GR · Benzene, 1,2-difluoro-4-isocyanato- · Isocyanic Acid 3,4-Difluorophenyl Ester
Identifikatoren & physikalische Daten
| CAS No. | 42601-04-7 |
|---|---|
| Summenformel | C7H3F2NO |
| Durchschnittliche Molmasse | 155,1 g/mol |
| Monoisotopische Masse | 155,01827016 g/mol |
| SMILES | O=C=Nc1ccc(F)c(F)c1 |
| InChIKey | YBWJVFMNWMLZEN-UHFFFAOYSA-N |
| PubChem CID | 2734708 |
| EC No. | 627-602-1 |
| DTXSID | DTXSID80370455 |
Chemische & physikalische Eigenschaften
| XLogP | 3,1 |
|---|---|
| Polarare Oberfläche (TPSA) | 29,4 |
| H-Brücken-Donoren | 0 |
| H-Brücken-Akzeptoren | 4 |
| Frei drehbare Bindungen | 1 |
| Schwere Atome | 11 |
| Formalladung | 0 |
| Komplexität | 179 |
| Siedepunkt | 164 °C(lit.) |
| Dichte | 1.326 g/mL at 25 °C(lit.) |
| Brechungsindex | n20/D 1.498(lit.) |
| Flammpunkt | 145 °F |
| Lagerbedingungen | 2-8°C |
| Aggregatzustand | Liquid |
| Farbe | Yellow |
| InChI | InChI=1S/C7H3F2NO/c8-6-2-1-5(10-4-11)3-7(6)9/h1-3H |
| InChIKey | YBWJVFMNWMLZEN-UHFFFAOYSA-N |
| SMILES | C1(F)=CC=C(N=C=O)C=C1F |
Sicherheit & Vorschriften
| GHS-Einstufung | WarningH302 (95.3%): Harmful if swallowed [Warning Acute toxicity, oral]P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 43 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 (95.3%) |
| Wassergefährdungsklasse (WGK) | 3 |
| UN-Transportnummer | UN 2206 6.1/PG 2 |
| Zollcode | 29291090 |
| R-Sätze (R) | 20/21/22-36/37/38 |
| Gefahrensymbole | Xn,T |
| hazard_note | Toxic/Lachrymatory/Moisture Sensitive |
| Sicherheitshinweise (S) | 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 | III |
| Lagerklasse | 6.1A - Combustible acute toxic Cat. 1 and 2very toxic hazardous materials |
Anwendungen & Verwendung
Verwenden
3,4-Difluorophenyl isocyanate may be used in the preparation of (±)-trans-4-[4-cyano-3-(trifluoromethyl)phenyl]-N-(3,4-difluorophenyl)-2,5-dimethylpiperazine-1-carboxamide.