HuagongsheHuagongshe Chemie-Druckbericht · Nur für Forschungszwecke
3-Cyanophenyl isothiocyanate
3-Cyanophenyl isothiocyanate · Benzonitrile, 3-isothiocyanato- · 3-Cyanophenyl isothiocyate, 99% · 3-Cyanophenyl isothiocyanate 98% · 5-methyl-2-oxo-N2-(phenylmethyl)-1,3,2$l^{5}-dioxaphosphorinane-2,5-diamine
Identifikatoren & physikalische Daten
| CAS No. | 3125-78-8 |
|---|---|
| Summenformel | C8H4N2S |
| Durchschnittliche Molmasse | 160,2 g/mol |
| Monoisotopische Masse | 160,00951913 g/mol |
| SMILES | N#Cc1cccc(N=C=S)c1 |
| InChIKey | UXCYPHCFQAFVFH-UHFFFAOYSA-N |
| PubChem CID | 76578 |
| EC No. | 625-819-6 |
| DTXSID | DTXSID50185179 |
Chemische & physikalische Eigenschaften
| XLogP | 3,1 |
|---|---|
| Polarare Oberfläche (TPSA) | 68,2 |
| H-Brücken-Donoren | 0 |
| H-Brücken-Akzeptoren | 3 |
| Frei drehbare Bindungen | 1 |
| Schwere Atome | 11 |
| Formalladung | 0 |
| Komplexität | 221 |
| LogP (Verteilungskoeffizient) | 3.13 |
| Schmelzpunkt | 64-66 °C(lit.) |
| Siedepunkt | 303.1±25.0 °C(Predicted) |
| Dichte | 1.2628 (rough estimate) |
| Brechungsindex | 1.6000 (estimate) |
| Lagerbedingungen | 2-8°C |
| Löslichkeit | 102.7mg/L(25 ºC) |
| BRN | 2803099 |
| InChI | 1S/C8H4N2S/c9-5-7-2-1-3-8(4-7)10-6-11/h1-4H |
| InChIKey | UXCYPHCFQAFVFH-UHFFFAOYSA-N |
| SMILES | S=C=Nc1cccc(c1)C#N |
| CAS Datenbank | 3125-78-8(CAS DataBase Reference) |
Sicherheit & Vorschriften
| GHS-Einstufung | DangerH302 (97.7%): Harmful if swallowed [Warning Acute toxicity, oral]P233, P260, P261, P264, P270, P271, P272, P280, P284, P301+P317, P301+P330+P331, P302+P352, P302+P361+P354, P304+P340, P305+P354+P338, P316, P317, P321, P330, P333+P317, P342+P316, P362+P364, P363, P403, P405, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 44 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| Hazard Classes and Categories | Acute Tox. 4 (97.7%) |
| Wassergefährdungsklasse (WGK) | 3 |
| UN-Transportnummer | UN 1759 8/PG 3 |
| Zollcode | 29309090 |
| R-Sätze (R) | 20/21/22-34-42 |
| Gefahrensymbole | C,T |
| Sicherheitshinweise (S) | 22-26-36/37/39-45 |
| Gefahrenklasse | 8Acute Tox. 4 OralResp. Sens. 1Skin Corr. 1BSkin Sens. 1 |
| Verpackungsgruppe | III |
| Lagerklasse | 8A - Combustible corrosive hazardous materials |
Anwendungen & Verwendung
Verwenden
3-Cyanophenyl isothiocyanate may be used in the synthesis of ((3-cyanophenyl)amino)((2-phenylethyl)amino)methane- 1-thione and N-((3-cyanophenyl)carbamothioyl)benzimidamide.