HuagongsheHuagongshe Chemistry Print Report · For research reference only
1H-Indole-6-carboxaldehyde
1H-INDOLE-6-CARBALDEHYDE · 1H-INDOLE-5-CARBALDEHYDE · 6-FORMYLINDOLE · 6-indolealdehyde · INDOLE-5-ALDEHYDE · INDOLE-6-ALDEHYDE · 6-Formyl-1H-indole · INDOLE-6-CARBALDEHYDE
Identifiers & Physical Properties
| CAS No. | 1196-70-9 |
|---|---|
| Molecular formula | C9H7NO |
| Average molar mass | 145.16 g/mol |
| Monoisotopic mass | 145.05276384 g/mol |
| SMILES | O=Cc1ccc2cc[nH]c2c1 |
| InChIKey | VSPBWOAEHQDXRD-UHFFFAOYSA-N |
| PubChem CID | 2773435 |
| ChEMBL | CHEMBL3358225 |
| EC No. | 626-403-7 |
| DTXSID | DTXSID00378458 |
Chemical & Physical Properties
| XLogP | 2.1 |
|---|---|
| Topological polar surface area | 32.9 |
| Hydrogen bond donors | 1 |
| Hydrogen bond acceptors | 1 |
| Rotatable bonds | 1 |
| Heavy atoms | 11 |
| Formal charge | 0 |
| Complexity | 158 |
| Melting point | 127-131 °C(lit.) |
| Boiling point | 339.1±15.0 °C(Predicted) |
| Density | 1.278±0.06 g/cm3(Predicted) |
| Storage conditions | Keep in dark place,Sealed in dry,Room Temperature |
| Solubility | Chloroform, Dichloromethane |
| pKa (acidity coefficient) | 15.84±0.30(Predicted) |
| Physical state | Crystalline Powder |
| Color | Yellow to orange to brown |
| CAS DataBase Reference | 1196-70-9(CAS DataBase Reference) |
| GHS pictogram | GHS07 |
| Signal word | Warning |
| GHS hazard statements | H317-H319 |
| GHS precautionary statements | P280-P305+P351+P338 |
| Hazard symbols | Xi |
| Risk statements (R) | 36-43 |
| Safety statements (S) | 26-36/37/39-36/37 |
| Water hazard class (WGK) | 3 |
| Hazard Note | Irritant/Keep Cold |
| Hazard class | IRRITANT |
| Customs code | 29339980 |
Safety & Regulations
| GHS classification | WarningH317 (95.5%): May cause an allergic skin reaction [Warning Sensitization, Skin]P261, P264+P265, P272, P280, P302+P352, P305+P351+P338, P321, P333+P317, P337+P317, P362+P364, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 44 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| Hazard Classes and Categories | Skin Sens. 1 (95.5%) |
| Water hazard class (WGK) | 3 |
| Customs code | 29339980 |
| Risk statements (R) | 36-43 |
| Signal word | Warning |
| GHS pictogram | GHS07 |
| Hazard symbols | Xi |
| hazard_note | Irritant/Keep Cold |
| Safety statements (S) | 26-36/37/39-36/37 |
| Hazard class | IRRITANT |
| GHS hazard statements | H317-H319 |
| GHS precautionary statements | P280-P305+P351+P338 |
Applications & Uses
Uses
Reactant in preparation of analogs of botulinum neurotoxin serotype A protease inhibitors 1 Reactant in synthesis of stilbene-based antitumor agents 2 Reactant in acid-catalyzed preparation of aromatic gem-dihalides from aldehydes and acid halides.
Uses
Indole-6-carboxaldehyde (cas# 1196-70-9) is a compound useful in organic synthesis.