HuagongsheHuagongshe Chemie-Druckbericht · Nur für Forschungszwecke
Thiobenzamid
Benzothioamide · BENZENECARBOTHIOAMIDE · Tiobenzamide · thio-benzamid · Benzothiamide · Thiobenzamide · Phenylthioamide · Benzamide, thio-
Identifikatoren & physikalische Daten
| CAS No. | 2227-79-4 |
|---|---|
| Summenformel | C7H7NS |
| Durchschnittliche Molmasse | 137,2 g/mol |
| Monoisotopische Masse | 137,0299204 g/mol |
| SMILES | NC(=S)c1ccccc1 |
| InChIKey | QIOZLISABUUKJY-UHFFFAOYSA-N |
| PubChem CID | 683563 |
| ChEMBL | CHEMBL3739883 |
| ChEBI | CHEBI:80418 |
| EC No. | 218-765-6 |
| DTXSID | DTXSID8062280 |
| Lokaler Name | Thiobenzamid |
Chemische & physikalische Eigenschaften
| XLogP | 1,5 |
|---|---|
| Polarare Oberfläche (TPSA) | 58,1 |
| H-Brücken-Donoren | 1 |
| H-Brücken-Akzeptoren | 1 |
| Frei drehbare Bindungen | 1 |
| Schwere Atome | 9 |
| Formalladung | 0 |
| Komplexität | 105 |
| Schmelzpunkt | 113-117 °C (lit.) |
| Siedepunkt | 180 °C |
| Dichte | 1.1364 (rough estimate) |
| Brechungsindex | 1.5500 (estimate) |
| Flammpunkt | 120°C |
| Lagerbedingungen | Sealed in dry,Room Temperature |
| Aggregatzustand | Crystalline Powder |
| pKa (Säurekonstante) | 12.68±0.29(Predicted) |
| Farbe | yellow |
| Löslichkeit | Slightly soluble in water. |
| BRN | 606021 |
| InChI | InChI=1S/C7H7NS/c8-7(9)6-4-2-1-3-5-6/h1-5H,(H2,8,9) |
| InChIKey | QIOZLISABUUKJY-UHFFFAOYSA-N |
| SMILES | C1(C(N)=S)=CC=CC=C1 |
| CAS Datenbank | 2227-79-4(CAS DataBase Reference) |
| EPA chemische Informationen | Benzenecarbothioamide (2227-79-4) |
Sicherheit & Vorschriften
| GHS-Einstufung | DangerH301 (100%): Toxic if swallowed [Danger Acute toxicity, oral]P264, P270, P301+P316, P321, P330, P405, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 48 reports by companies from 3 notifications to the ECHA C&L Inventory.Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website. |
|---|---|
| Regulatorische Informationen | Benzenecarbothioamide: Does not have an individual approval but may be used under an appropriate group standard |
| Hazard Classes and Categories | Acute Tox. 3 (100%) |
| Wassergefährdungsklasse (WGK) | 3 |
| TSCA-Inventar-Status | TSCA listed |
| UN-Transportnummer | UN 2811 6.1/PG 3 |
| Zollcode | 29309090 |
| RTECS-Nr. | CV5860000 |
| R-Sätze (R) | 25 |
| Toxizität | mnt-mus-orl 180 mmol/kg MUREAV 192,141,87 |
| Gefahrensymbole | T |
| Sicherheitshinweise (S) | 45-24/25 |
| Gefahrenklasse | 6.1Acute Tox. 3 Oral |
| Verpackungsgruppe | III |
| Lagerklasse | 6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects |
Anwendungen & Verwendung
Verwenden
Thiobenzamide is useful for the preparation of amide and amidine adducts. It is also used to prepare 4-oxo-4H-chromene-3-carbothioic acid N-phenylamides. Further, it acts as a raw material in organic synthesis.