HuagongsheHuagongshe Chemistry Print Report · For research reference only
1,3-Benzodioxole-5-carboxaldehyde, 7-methoxy-
5-METHOXYPIPERONAL · 3-METHOXYPIPERONAL · MYRISTICIN ALDEHYDE · 3-METHOXY-4,5-METHYLENEDIOXYBENZALDEHYDE · 7-methoxy-3-benzodioxole-5-carboxaldehyde · 7-Methoxy-1,3-benzodioxole-5-carbaldehyde · 5-Methoxypiperonal , (Myristicin Aldehyde) · 5-Methoxy-3,4-(methylenedioxy)benzaldehyde
Identifiers & Physical Properties
| CAS No. | 5780-07-4 |
|---|---|
| Molecular formula | C9H8O4 |
| Average molar mass | 180.16 g/mol |
| Monoisotopic mass | 180.04225874 g/mol |
| SMILES | COc1cc(C=O)cc2c1OCO2 |
| InChIKey | LOFRBHZYZCIOJO-UHFFFAOYSA-N |
| PubChem CID | 22016 |
| ChEMBL | CHEMBL3577782 |
| EC No. | 227-304-8 |
| DTXSID | DTXSID9064001 |
Chemical & Physical Properties
| XLogP | 1.2 |
|---|---|
| Topological polar surface area | 44.8 |
| Hydrogen bond donors | 0 |
| Hydrogen bond acceptors | 4 |
| Rotatable bonds | 2 |
| Heavy atoms | 13 |
| Formal charge | 0 |
| Complexity | 194 |
| Endocrine Disruptors | Potential endocrine disrupting compound |
| Melting point | 130-132°C |
| Boiling point | 110-115 °C(Press: 0.5 Torr) |
| Density | 1.321±0.06 g/cm3(Predicted) |
| Storage conditions | Inert atmosphere,Room Temperature |
| Physical state | solid |
| Appearance | Off-white to yellow Solid |
| Solubility | Insoluble in water. |
| Sensitivity | Air Sensitive |
| BRN | 384077 |
| InChI | 1S/C9H8O4/c1-11-7-2-6(4-10)3-8-9(7)13-5-12-8/h2-4H,5H2,1H3 |
| InChIKey | LOFRBHZYZCIOJO-UHFFFAOYSA-N |
| SMILES | COc1cc(C=O)cc2OCOc12 |
| LogP (partition coefficient) | 1.310 (est) |
| CAS DataBase Reference | 5780-07-4(CAS DataBase Reference) |
| EPA Substance Registry System | 1,3-Benzodioxole-5-carboxaldehyde, 7-methoxy- (5780-07-4) |
| UNSPSC Code | 12352212 |
| NACRES | NA.21 |
| GHS pictogram | GHS07 |
| Signal word | Warning |
| GHS hazard statements | H315-H319-H335 |
| GHS precautionary statements | P233-P260-P261-P264-P271-P280-P302+P352-P304-P304+P340-P305+P351+P338-P312-P321-P332+P313-P337+P313-P340-P362-P403-P403+P233-P405-P501 |
| Risk statements (R) | 36/37/38 |
| Safety statements (S) | 26-36/37/39 |
| Water hazard class (WGK) | WGK 3 |
| TSCA inventory status | TSCA listed |
| Hazard class | IRRITANTAquatic Chronic 2 |
| Storage class | 11 - Combustible Solids |
Safety & Regulations
| GHS classification | WarningH315 (50%): Causes skin irritation [Warning Skin corrosion/irritation]P261, P264, P264+P265, P271, P273, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P391, 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. |
|---|---|
| Regulatory information | Chemical: 1,3-Benzodioxole-5-carboxaldehyde, 7-methoxy- |
| Other safety information | Evaluation - Chemicals not considered for in depth evaluation - Not commercially active in Australia |
| Hazard Classes and Categories | Skin Irrit. 2 (50%) |
| Water hazard class (WGK) | WGK 3 |
| TSCA inventory status | TSCA listed |
| Risk statements (R) | 36/37/38 |
| Signal word | Warning |
| GHS pictogram | GHS07 |
| Safety statements (S) | 26-36/37/39 |
| Hazard class | IRRITANTAquatic Chronic 2 |
| Storage class | 11 - Combustible Solids |
| GHS hazard statements | H315-H319-H335 |
| GHS precautionary statements | P233-P260-P261-P264-P271-P280-P302+P352-P304-P304+P340-P305+P351+P338-P312-P321-P332+P313-P337+P313-P340-P362-P403-P403+P233-P405-P501 |
Applications & Uses
Uses
5-Methoxypiperonal is used in the synthesis of oxazole combretastatin A-4 analogs showing anti-tumor activity. It is also used in the synthesis of endothelin-A antagonist ABT-546, and further in the synthesis of antidepressant rolipram.