HuagongsheHuagongshe Chemistry Print Report · For research reference only
6-Nitro-1,3-benzodioxole-5-carboxaldehyde
6-Nitrobenzo[d][1,3]dioxole-5-carbaldehyde · NSC 40550 · NSC 66217 · 6-nitro-piperona · 6-Nitropiperonal · AKOS BBS-00006440 · TIMTEC-BB SBB000335 · Piperonal, 6-nitro-
Identifiers & Physical Properties
| CAS No. | 712-97-0 |
|---|---|
| Molecular formula | C8H5NO5 |
| Average molar mass | 195.13 g/mol |
| Monoisotopic mass | 195.01677226 g/mol |
| SMILES | O=Cc1cc2c(cc1[N+](=O)[O-])OCO2 |
| InChIKey | NRZWECORTTWSEF-UHFFFAOYSA-N |
| PubChem CID | 12840 |
| EC No. | 211-926-1 |
| DTXSID | DTXSID50221400 |
Chemical & Physical Properties
| XLogP | 1 |
|---|---|
| Topological polar surface area | 81.4 |
| Hydrogen bond donors | 0 |
| Hydrogen bond acceptors | 5 |
| Rotatable bonds | 1 |
| Heavy atoms | 14 |
| Formal charge | 0 |
| Complexity | 251 |
| SpringerMaterials Properties | 13C nuclear magnetic resonance spectrum |
| Melting point | 93-94 °C (lit.) |
| Boiling point | 331.78°C (rough estimate) |
| Density | 1.5671 (rough estimate) |
| Refractive index | 1.5282 (estimate) |
| Storage conditions | Hygroscopic, Refrigerator, under inert atmosphere |
| Solubility | DMSO (Slightly), Ethanol (Slightly, Heated) |
| Physical state | Fine Crystalline Powder |
| Color | Yellow |
| Sensitivity | Air & Light Sensitive |
| BRN | 384010 |
| InChI | InChI=1S/C8H5NO5/c10-3-5-1-7-8(14-4-13-7)2-6(5)9(11)12/h1-3H,4H2 |
| InChIKey | NRZWECORTTWSEF-UHFFFAOYSA-N |
| SMILES | O1C2=CC([N+]([O-])=O)=C(C=O)C=C2OC1 |
| CAS DataBase Reference | 712-97-0(CAS DataBase Reference) |
| EWG's Food Scores | 1 |
| UNSPSC Code | 12352100 |
| NACRES | NA.22 |
| GHS pictogram | GHS07 |
| Signal word | Warning |
| GHS hazard statements | H315-H319-H335 |
| GHS precautionary statements | P261-P271-P280 |
| Personal protective equipment (PPE) | Eyeshields, Gloves, type N95 (US) |
| Hazard symbols | Xi |
| Risk statements (R) | 36/37/38 |
| Safety statements (S) | 37/39-26-37 |
| Water hazard class (WGK) | 3 |
| RTECS number | DF4912750 |
| Customs code | 29329990 |
| 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 6 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| Hazard Classes and Categories | Skin Irrit. 2 (100%) |
| Personal protective equipment (PPE) | Eyeshields, Gloves, type N95 (US) |
| Water hazard class (WGK) | 3 |
| RTECS number | DF4912750 |
| Customs code | 29329990 |
| Risk statements (R) | 36/37/38 |
| Signal word | Warning |
| GHS pictogram | GHS07 |
| Hazard symbols | Xi |
| Safety statements (S) | 37/39-26-37 |
| Storage class | 11 - Combustible Solids |
| GHS hazard statements | H315-H319-H335 |
| GHS precautionary statements | P261-P271-P280 |
Applications & Uses
Uses
6-Nitropiperonal was used to study the mechanism of aromatic nucleophilic substitution reaction of [18F]Fluoride ion. It was used in the synthesis of 6-[18F]fluoro-L-dopa.