HuagongsheHuagongshe Chemistry Print Report · For research reference only
6-(benzyloxy)-1H-indole
6-(Benzyloxy)-1H-indole · NSC 92538 · 6-BENZYLOXYINDOLE · 6-Benzloxy-indole · NH6-Benzyloxyindole · 6-BENZYLOXYINDOLE 97% · 6-phenylMethoxyindole · 6-Benzyloxyindole >6-Benzyloxyindole ,98%
Identifiers & Physical Properties
| CAS No. | 15903-94-3 |
|---|---|
| Molecular formula | C15H13NO |
| Average molar mass | 223.27 g/mol |
| Monoisotopic mass | 223.09971404 g/mol |
| SMILES | c1ccc(COc2ccc3cc[nH]c3c2)cc1 |
| InChIKey | FPMICYBCFBLGOZ-UHFFFAOYSA-N |
| PubChem CID | 260804 |
| ChEMBL | CHEMBL6145611 |
| EC No. | 810-565-2 |
| DTXSID | DTXSID00293834 |
Chemical & Physical Properties
| XLogP | 4.1 |
|---|---|
| Topological polar surface area | 25 |
| Hydrogen bond donors | 1 |
| Hydrogen bond acceptors | 1 |
| Rotatable bonds | 3 |
| Heavy atoms | 17 |
| Formal charge | 0 |
| Complexity | 237 |
| Melting point | 116-119°C |
| Boiling point | 411.6±20.0 °C(Predicted) |
| Density | 1.196±0.06 g/cm3(Predicted) |
| Storage conditions | 2-8°C |
| Solubility | Chloroform (Slightly), Diethyl Ether (Slightly), Ethanol (Slightly), Ethyl Aceta |
| pKa (acidity coefficient) | 17.17±0.30(Predicted) |
| Physical state | crystalline |
| Color | yellow to brown |
| BRN | 173319 |
| InChI | InChI=1S/C15H13NO/c1-2-4-12(5-3-1)11-17-14-7-6-13-8-9-16-15(13)10-14/h1-10,16H,11H2 |
| InChIKey | FPMICYBCFBLGOZ-UHFFFAOYSA-N |
| SMILES | N1C2=C(C=CC(OCC3=CC=CC=C3)=C2)C=C1 |
| CAS DataBase Reference | 15903-94-3(CAS DataBase Reference) |
| UNSPSC Code | 12352100 |
| GHS pictogram | GHS07,GHS02 |
| Signal word | Warning |
| GHS hazard statements | H315-H319-H226 |
| GHS precautionary statements | P501-P240-P210-P233-P243-P241-P242-P264-P280-P370+P378-P337+P313-P305+P351+P338-P362+P364-P303+P361+P353-P332+P313-P403+P235 |
| Hazard symbols | Xi |
| Risk statements (R) | 36/37/38 |
| Safety statements (S) | 22-24/25-36/37/39-26 |
| Water hazard class (WGK) | 3 |
| Hazard Note | Irritant/Keep Cold |
| Customs code | 29339990 |
| Storage class | 11 - Combustible Solids |
Safety & Regulations
| GHS classification | WarningH315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 2 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| Hazard Classes and Categories | Skin Irrit. 2 (100%) |
| Water hazard class (WGK) | 3 |
| Customs code | 29339990 |
| Risk statements (R) | 36/37/38 |
| Signal word | Warning |
| GHS pictogram | GHS07,GHS02 |
| Hazard symbols | Xi |
| hazard_note | Irritant/Keep Cold |
| Safety statements (S) | 22-24/25-36/37/39-26 |
| Storage class | 11 - Combustible Solids |
| GHS hazard statements | H315-H319-H226 |
| GHS precautionary statements | P501-P240-P210-P233-P243-P241-P242-P264-P280-P370+P378-P337+P313-P305+P351+P338-P362+P364-P303+P361+P353-P332+P313-P403+P235 |
Applications & Uses
Uses
Indole derivative, as antiviral and antitumor agent
Uses
Reactant for enantioselective synthesis of quaternary carbon-containing 3-(3-indolyl)isoindolin-1-onesReactant for Friedel-Crafts alkylation reactions with hydroxyisoindolinonesReactant for direct and regioselective synthesis of β-heteroarylated ketonesReactant for preparation of hepatitis C virus (HCV) inhibitorsReactant for preparation of protein kinase C (PKC) inhibitorsReactant for preparation of indol-3-yl tetramethylcyclopropyl ketones as CB2 cannabinoid receptor ligands