HuagongsheHuagongshe Chemistry Print Report · For research reference only
3-(Trifluoromethyl)benzenethiol
3-(TRIFLUOROMETHYL)BENZENETHIOL · 3-(Trifluoromethyl)t · 3-MERCAPTOBENZOTRIFLUORIDE · M-TRIFLUOROMETHYLTHIOPHENOL · 3-(TRIFLUOROMETHYL)THIOPHENOL · m-(Trifluoromethyl)benzenethiol · 3-(Trifluoromethyl)thiophenol95% · 3-(Trifluoromethyl)thiophenol 95%
Identifiers & Physical Properties
| CAS No. | 937-00-8 |
|---|---|
| Molecular formula | C7H5F3S |
| Average molar mass | 178.18 g/mol |
| Monoisotopic mass | 178.00640582 g/mol |
| SMILES | FC(F)(F)c1cccc(S)c1 |
| InChIKey | SCURCOWZQJIUGR-UHFFFAOYSA-N |
| PubChem CID | 136751 |
| EC No. | 642-470-5 |
| DTXSID | DTXSID40239539 |
Chemical & Physical Properties
| XLogP | 3.5 |
|---|---|
| Topological polar surface area | 1 |
| Hydrogen bond donors | 1 |
| Hydrogen bond acceptors | 4 |
| Rotatable bonds | 0 |
| Heavy atoms | 11 |
| Formal charge | 0 |
| Complexity | 132 |
| Boiling point | 72 °C |
| Density | 1.31 |
| Refractive index | 1.49 |
| Flash point | 71-72°C/20mm |
| Storage conditions | 2-8°C, stored under nitrogen |
| pKa (acidity coefficient) | 5.74±0.10(Predicted) |
| Physical state | clear liquid |
| Color | Colorless to Light yellow to Light orange |
| Sensitivity | Stench |
| BRN | 1943114 |
| CAS DataBase Reference | 937-00-8(CAS DataBase Reference) |
| NIST Chemistry Reference | M-trifluoromethylthiophenol(937-00-8) |
| GHS pictogram | GHS06 |
| Signal word | Danger |
| GHS hazard statements | H302-H312-H315-H319-H331-H335 |
| GHS precautionary statements | P261-P280-P304+P340-P305+P351+P338-P405-P501a |
| Hazard symbols | Xi |
| Risk statements (R) | 36/37/38 |
| Safety statements (S) | 26-36/37/39 |
| UN transport number | 3334 |
| Hazard Note | Irritant/Stench |
| Hazard class | IRRITANT, STENCH |
| Packing group | III |
| Customs code | 2930909899 |
| Limited quantities | 5.0 L (1.3 gallons) (liquid) or 5.0 kg (11 lbs) (solid) |
| Excepted quantities | Max Inner Pack (30g or 30ml) and Max Outer Pack (1Kg or 1L) |
Safety & Regulations
| GHS classification | DangerH227 (11.1%): Combustible liquid [Warning Flammable liquids]P210, P261, P262, P264, P264+P265, P270, P271, P280, P301+P316, P301+P317, P302+P352, P304+P340, P305+P351+P338, P316, P317, P319, P321, P330, P332+P317, P337+P317, P361+P364, P362+P364, P370+P378, P403, P403+P233, P405, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 9 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| Hazard Classes and Categories | Flam. Liq. 4 (11.1%) |
| UN transport number | 3334 |
| Customs code | 2930909899 |
| Risk statements (R) | 36/37/38 |
| Signal word | Danger |
| GHS pictogram | GHS06 |
| Hazard symbols | Xi |
| hazard_note | Irritant/Stench |
| Safety statements (S) | 26-36/37/39 |
| Hazard class | 6.1 |
| Packing group | III |
| GHS hazard statements | H302-H312-H315-H319-H331-H335 |
| Limited quantities | 5.0 L (1.3 gallons) (liquid) or 5.0 kg (11 lbs) (solid) |
| Excepted quantities | Max Inner Pack (30g or 30ml) and Max Outer Pack (1Kg or 1L) |
| GHS precautionary statements | P261-P280-P304+P340-P305+P351+P338-P405-P501a |
Applications & Uses
Uses
3-[(Trifluoromethyl)thio]phenol is a reactant used in the preparation of 2-azolyl-4-phenoxypyrimidines as highly active herbicides that inhibit carotenoid biosynthesis.