HuagongsheHuagongshe Chemistry Print Report · For research reference only
7-Methylisatin
7-Methylindoline-2,3-dione · 7-METHYLISATIN · AKOS BB-6910 · 7-Methylsatin · 7-METHYLISATINE · BUTTPARK 76\07-21 · IFLAB-BB F0452-5409 · 7-methyl-indole-3-dione
Identifiers & Physical Properties
| CAS No. | 1127-59-9 |
|---|---|
| Molecular formula | C9H7NO2 |
| Average molar mass | 161.16 g/mol |
| Monoisotopic mass | 161.04767846 g/mol |
| SMILES | Cc1cccc2c1NC(=O)C2=O |
| InChIKey | UEHZKEABUOAZSH-UHFFFAOYSA-N |
| PubChem CID | 14313 |
| ChEMBL | CHEMBL224884 |
| EC No. | 214-431-9 |
| DTXSID | DTXSID7074456 |
Chemical & Physical Properties
| XLogP | 1.2 |
|---|---|
| Topological polar surface area | 46.2 |
| Hydrogen bond donors | 1 |
| Hydrogen bond acceptors | 2 |
| Rotatable bonds | 0 |
| Heavy atoms | 12 |
| Formal charge | 0 |
| Complexity | 237 |
| Melting point | 212 °C |
| Density | 1.301±0.06 g/cm3(Predicted) |
| Storage conditions | under inert gas (nitrogen or Argon) at 2–8 °C |
| pKa (acidity coefficient) | 10.42±0.20(Predicted) |
| Physical state | Solid |
| Color | Light yellow to orange |
| CAS DataBase Reference | 1127-59-9(CAS DataBase Reference) |
| EWG's Food Scores | 1 |
| FDA UNII | C35A9KWT4G |
| EPA Substance Registry System | 7-Methylisatin (1127-59-9) |
| GHS pictogram | GHS07 |
| Signal word | Warning |
| GHS hazard statements | H302-H319-H412 |
| GHS precautionary statements | P273-P305+P351+P338 |
| Hazard symbols | Xi |
| Hazard class | IRRITANT |
| Customs code | 2933790090 |
Safety & Regulations
| GHS classification | This chemical does not meet GHS hazard criteria for 2.4% (1 of 42) of reports.WarningH302 (97.6%): 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 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| Hazard Classes and Categories | Acute Tox. 4 (97.6%) |
| Customs code | 2933790090 |
| Signal word | Warning |
| GHS pictogram | GHS07 |
| Hazard symbols | Xi |
| Hazard class | IRRITANT |
| GHS hazard statements | H302-H319-H412 |
| GHS precautionary statements | P273-P305+P351+P338 |
Applications & Uses
Uses
7-Methylisatin is a derivative of Isatin (HY-Y0265) and can be utilized as a molecular block[1].