HuagongsheHuagongshe Chemistry Print Report · For research reference only
2-Thienyl ketone
SKL055 · NSC 36725 · NSC 201397 · DI-2-THIENYL KETONE · DI2-THIENYLMETHANONE · DI-2-THIENYLCARBONYL · DITHIEN-2-YLMETHANONE · BIS(2-THIENYL) KETONE
Identifiers & Physical Properties
| CAS No. | 704-38-1 |
|---|---|
| Molecular formula | C9H6OS2 |
| Average molar mass | 194.3 g/mol |
| Monoisotopic mass | 193.98600716 g/mol |
| SMILES | O=C(c1cccs1)c1cccs1 |
| InChIKey | GUTQMBQKTSGBPQ-UHFFFAOYSA-N |
| PubChem CID | 69713 |
| EC No. | 640-504-3 |
| DTXSID | DTXSID50220670 |
Chemical & Physical Properties
| XLogP | 3.3 |
|---|---|
| Topological polar surface area | 73.6 |
| Hydrogen bond donors | 0 |
| Hydrogen bond acceptors | 3 |
| Rotatable bonds | 2 |
| Heavy atoms | 12 |
| Formal charge | 0 |
| Complexity | 163 |
| Melting point | 90-94 °C(lit.) |
| Boiling point | 300.73°C (rough estimate) |
| Density | 1.3731 (rough estimate) |
| Refractive index | 1.5970 (estimate) |
| Storage conditions | Keep in dark place,Sealed in dry,Room Temperature |
| Solubility | Chloroform (Slightly), Ethyl Acetate (Slightly), Methanol (Slightly) |
| Physical state | Solid |
| Color | White to Pale Yellow |
| BRN | 129168 |
| Major applications | pharmaceutical small molecule |
| InChI | 1S/C9H6OS2/c10-9(7-3-1-5-11-7)8-4-2-6-12-8/h1-6H |
| InChIKey | GUTQMBQKTSGBPQ-UHFFFAOYSA-N |
| SMILES | O=C(c1cccs1)c2cccs2 |
| CAS DataBase Reference | 704-38-1(CAS DataBase Reference) |
| UNSPSC Code | 41116107 |
| NACRES | NA.24 |
| GHS pictogram | GHS07 |
| Signal word | Warning |
| GHS hazard statements | H315-H319 |
| GHS precautionary statements | P264-P280-P302+P352-P337+P313-P305+P351+P338-P362+P364-P332+P313 |
| Water hazard class (WGK) | 3 |
| Customs code | 29349990 |
| Storage class | 11 - Combustible Solids |
Safety & Regulations
| GHS classification | WarningH302 (50%): Harmful if swallowed [Warning Acute toxicity, oral]H315 (50%): Causes skin irritation [Warning Skin corrosion/irritation]H319 (50%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]H335 (50%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposureRespiratory tract irritation]P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, 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 2 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.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. |
|---|---|
| Hazard Classes and Categories | Skin Irrit. 2 (50%)Eye Irrit. 2 (50%)STOT SE 3 (50%) |
| Water hazard class (WGK) | 3 |
| Customs code | 29349990 |
| Signal word | Warning |
| GHS pictogram | GHS07 |
| Storage class | 11 - Combustible Solids |
| GHS hazard statements | H315-H319 |
| GHS precautionary statements | P264-P280-P302+P352-P337+P313-P305+P351+P338-P362+P364-P332+P313 |
Applications & Uses
Uses
Bis(2-thienyl) Ketone (Tiotropium EP Impurity F) can be used in the synthesis of antitumor agents via the formation of hydantoins. Also is an impurity in the synthesis of Tiotropium Bromide (T444850), a muscarinic receptor antagonist. Bronchodilator.