Identifiers & Physical Properties
| CAS No. | 11095-43-5 |
|---|
| Molecular formula | C8H6S |
|---|
| Average molar mass | 134.2 g/mol |
|---|
| Monoisotopic mass | 134.01902119 g/mol |
|---|
| SMILES | c1ccc2sccc2c1 |
|---|
| InChIKey | FCEHBMOGCRZNNI-UHFFFAOYSA-N |
|---|
| PubChem CID | 7221 |
|---|
| ChEMBL | CHEMBL87112 |
|---|
| ChEBI | CHEBI:35858 |
|---|
| EC No. | 202-395-7 |
|---|
| DTXSID | DTXSID2052736 |
|---|
Chemical & Physical Properties
| XLogP | 3.1 |
|---|
| Topological polar surface area | 28.2 |
|---|
| Hydrogen bond donors | 0 |
|---|
| Hydrogen bond acceptors | 1 |
|---|
| Rotatable bonds | 0 |
|---|
| Heavy atoms | 9 |
|---|
| Formal charge | 0 |
|---|
| Complexity | 101 |
|---|
| Chemical classes | Other Classes -> Thiophenes |
|---|
| SpringerMaterials Properties | Schoenflies notation |
|---|
| Vapor pressure | 0.99 [mmHg] |
|---|
| Physical Description | Solid with an odor like naphthalenemp = 32 deg C[Merck Index] White crystals with an unpleasant odormp =28-32 deg C[Alfa Aesar MSDS] |
|---|
Safety & Regulations
| GHS classification | WarningH302 (98.1%): Harmful if swallowed [Warning Acute toxicity, oral]P264, P270, P273, P301+P317, P330, P391, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 52 reports by companies from 7 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|
| Regulatory information | 1-Benzothiophene: Does not have an individual approval but may be used under an appropriate group standard |
|---|
| Hazards summary | A mild skin irritantHarmful by ingestion[Alfa Aesar MSDS] See Thiophene and Dibenzothiophene. |
|---|
| Hazard Classes and Categories | Acute Tox. 4 (98.1%) |
|---|
