HuagongsheHuagongshe Chemistry Print Report · For research reference only
1,2-Dimethylindole-3-carboxylic acid
BUTTPARK 153\33-42 · TIMTEC-BB SBB010180 · RARECHEM AL BO 1939 · ASINEX-REAG BAS 12968454 · 1,2-dimethyl-3-indolecarboxylate · 3-Carboxy-1,2-dimethyl-1H-indole · 1,2-Dimethylindole-3-carboxylic acid · 1,2-DIMETHYL-1H-INDOLE-3-CARBOXYLIC ACID
Identifiers & Physical Properties
| CAS No. | 20357-15-7 |
|---|---|
| Molecular formula | C11H11NO2 |
| Average molar mass | 189.21 g/mol |
| Monoisotopic mass | 189.07897859 g/mol |
| SMILES | Cc1c(C(=O)O)c2ccccc2n1C |
| InChIKey | XYRXQPDMBJNYIU-UHFFFAOYSA-N |
| PubChem CID | 2761032 |
| EC No. | 674-349-8 |
| DTXSID | DTXSID90375491 |
Chemical & Physical Properties
| XLogP | 1.9 |
|---|---|
| Topological polar surface area | 42.2 |
| Hydrogen bond donors | 1 |
| Hydrogen bond acceptors | 2 |
| Rotatable bonds | 1 |
| Heavy atoms | 14 |
| Formal charge | 0 |
| Complexity | 241 |
| Melting point | 200-202 |
| Boiling point | 393.1±22.0 °C(Predicted) |
| Density | 1.21±0.1 g/cm3(Predicted) |
| pKa (acidity coefficient) | 4.03±0.10(Predicted) |
| CAS DataBase Reference | 20357-15-7(CAS DataBase Reference) |
| 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 |
| Hazard symbols | Xi |
| Hazard Note | Irritant |
| Customs code | 2933998090 |
Safety & Regulations
| GHS classification | WarningH302 (20%): Harmful if swallowed [Warning Acute toxicity, oral]P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, 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 5 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 (20%) |
| Customs code | 2933998090 |
| Signal word | Warning |
| GHS pictogram | GHS07 |
| Hazard symbols | Xi |
| hazard_note | Irritant |
| GHS hazard statements | H315-H319 |
| GHS precautionary statements | P264-P280-P302+P352-P337+P313-P305+P351+P338-P362+P364-P332+P313 |