HuagongsheHuagongshe Chemistry Print Report · For research reference only
1-Methyl-3-phenylthiourea
M-TOLYL-THIOUREA · AKOS BBS-00000756 · TIMTEC-BB SBB003887 · 1,3-METHYLPHENYLTHIOUREA · 1-Methyl-3-phenylthiourea · 1-Phenyl-3-methylthiourea · 3-Methyl-1-phenylthiourea · 1-Methyl-3-phenyl-thiourea
Identifiers & Physical Properties
| CAS No. | 2724-69-8 |
|---|---|
| Molecular formula | C8H10N2S |
| Average molar mass | 166.25 g/mol |
| Monoisotopic mass | 166.05646932 g/mol |
| SMILES | CNC(=S)Nc1ccccc1 |
| InChIKey | IGEQFPWPMCIYDF-UHFFFAOYSA-N |
| PubChem CID | 698294 |
| ChEMBL | CHEMBL1910056 |
| EC No. | 636-650-2 |
| DTXSID | DTXSID7062611 |
Chemical & Physical Properties
| XLogP | 1.7 |
|---|---|
| Topological polar surface area | 56.2 |
| Hydrogen bond donors | 2 |
| Hydrogen bond acceptors | 1 |
| Rotatable bonds | 1 |
| Heavy atoms | 11 |
| Formal charge | 0 |
| Complexity | 130 |
| SpringerMaterials Properties | 15N nuclear magnetic resonance spectrum |
| LogP (partition coefficient) | 0.85 |
| Melting point | 113°C |
| Boiling point | 247.4±23.0 °C(Predicted) |
| Density | 1.1332 (rough estimate) |
| Refractive index | 1.5500 (estimate) |
| pKa (acidity coefficient) | 13.42±0.70(Predicted) |
| Physical state | powder to crystal |
| Color | White to Orange to Green |
| CAS DataBase Reference | 2724-69-8(CAS DataBase Reference) |
| EWG's Food Scores | 1 |
| NIST Chemistry Reference | Thiourea, N-methyl-N'-phenyl-(2724-69-8) |
| EPA Substance Registry System | N-Methyl-N'-phenylthiourea (2724-69-8) |
| GHS pictogram | GHS06 |
| Signal word | Danger |
| GHS hazard statements | H301 |
| GHS precautionary statements | P501-P270-P264-P301+P310+P330-P405 |
| Risk statements (R) | 36/37/38 |
| Safety statements (S) | 26-36/37/39 |
| UN transport number | UN 2811 6.1/PG III |
| RTECS number | YT8750000 |
| TSCA inventory status | TSCA listed |
| Customs code | 2930.90.2900 |
| Hazard class | IRRITANT |
| Packing group | III |
Safety & Regulations
| GHS classification | WarningH302 (92.9%): Harmful if swallowed [Warning Acute toxicity, oral]P264, P264+P265, P270, P280, P301+P317, P305+P351+P338, P330, P337+P317, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 42 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| Hazard Classes and Categories | Acute Tox. 4 (92.9%) |
| TSCA inventory status | TSCA listed |
| RTECS number | YT8750000 |
| UN transport number | UN 2811 6.1/PG III |
| Customs code | 2930.90.2900 |
| Risk statements (R) | 36/37/38 |
| Signal word | Danger |
| GHS pictogram | GHS06 |
| Safety statements (S) | 26-36/37/39 |
| Hazard class | IRRITANT |
| Packing group | III |
| GHS hazard statements | H301 |
| GHS precautionary statements | P501-P270-P264-P301+P310+P330-P405 |
Applications & Uses
Uses
1-Methyl-3-phenyl-2-thiourea can be used to prepare 2-methylaminobenzothiazole, an intermediate for the herbicide methylbenzylthiazolinone.