HuagongsheHuagongshe Chemie-Druckbericht · Nur für Forschungszwecke
Benzoylisothiocyanat
NSC 29259 · Benzoylthiocarbimide · Benzoylisothiocyante · Benzoylisothiocyanat · BENZOYL ISOTHIOCYANATE · Epinastine Impurity 29 · N-BENZOYLISOTHIOCYANATE · BenzoylIsothiocyanate>Benzoyl isothiocyate, 98%
Identifikatoren & physikalische Daten
| CAS No. | 532-55-8 |
|---|---|
| Summenformel | C8H5NOS |
| Durchschnittliche Molmasse | 163,2 g/mol |
| Monoisotopische Masse | 163,00918478 g/mol |
| SMILES | O=C(N=C=S)c1ccccc1 |
| InChIKey | CPEKAXYCDKETEN-UHFFFAOYSA-N |
| PubChem CID | 68284 |
| EC No. | 208-540-0 |
| DTXSID | DTXSID00201257 |
| Lokaler Name | Benzoylisothiocyanat |
Chemische & physikalische Eigenschaften
| XLogP | 3,2 |
|---|---|
| Polarare Oberfläche (TPSA) | 61,5 |
| H-Brücken-Donoren | 0 |
| H-Brücken-Akzeptoren | 2 |
| Frei drehbare Bindungen | 1 |
| Schwere Atome | 11 |
| Formalladung | 0 |
| Komplexität | 190 |
| SpringerMaterials Properties | Chemical shift |
| Schmelzpunkt | 128 °C |
| Siedepunkt | 128-131 °C/15 mmHg (lit.) |
| Dichte | 1.214 g/mL at 25 °C (lit.) |
| Brechungsindex | n20/D 1.6354(lit.) |
| Flammpunkt | >230 °F |
| Lagerbedingungen | 2-8°C |
| Löslichkeit | Chloroformalmost insoluble |
| Aggregatzustand | Liquid |
| Farbe | Clear yellow to orange-brown |
| Wichte | 1.214 |
| Merck | 14,1114 |
| BRN | 606716 |
| InChI | 1S/C8H5NOS/c10-8(9-6-11)7-4-2-1-3-5-7/h1-5H |
| InChIKey | CPEKAXYCDKETEN-UHFFFAOYSA-N |
| SMILES | O=C(N=C=S)c1ccccc1 |
| CAS Datenbank | 532-55-8(CAS DataBase Reference) |
| NIST chemische Informationen | Benzoyl isothiocyanate(532-55-8) |
Sicherheit & Vorschriften
| GHS-Einstufung | DangerH301 (87.8%): Toxic if swallowed [Danger Acute toxicity, oral]P261, P264, P264+P265, P270, P271, P272, P280, P301+P316, P301+P317, P302+P352, P304+P340, P305+P354+P338, P317, P321, P330, P333+P317, P362+P364, P405, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 49 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| Regulatorische Informationen | Benzoyl isothiocyanate: Does not have an individual approval but may be used under an appropriate group standard |
| Hazard Classes and Categories | Acute Tox. 3 (87.8%) |
| Wassergefährdungsklasse (WGK) | 3 |
| TSCA-Inventar-Status | T |
| UN-Transportnummer | UN 2810 6.1/PG 3 |
| Zollcode | 29309070 |
| R-Sätze (R) | 25-32-36-43-42/43-36/37/38-20/21/22 |
| Gefahrensymbole | T,Xi |
| hazard_note | Lachrymatory/Moisture Sensitive |
| Sicherheitshinweise (S) | 26-36/37-45-36/37/39 |
| Gefahrenklasse | 6.1Acute Tox. 3 OralEye Dam. 1Skin Sens. 1 |
| Verpackungsgruppe | III |
| Lagerklasse | 6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects |
Anwendungen & Verwendung
Verwenden
Benzoyl isothiocyanate has been used in the preparation of:1-benzoyl-3-(5-chloro-2-hydroxyphenyl)thiourea, new thiourea derivativeguanine