HuagongsheHuagongshe Chemistry Print Report · For research reference only
5-(4-Nitrophenyl)-2-furaldehyde
AKOS BB-8346 · AKOS B019718 · TOSLAB 719457 · AURORA KA-4231 · ASISCHEM N16481 · 5-(4-Nitrophenyl)- · TIMTEC-BB SBB000565 · ART-CHEM-BB B019718
Identifiers & Physical Properties
| CAS No. | 7147-77-5 |
|---|---|
| Molecular formula | C11H7NO4 |
| Average molar mass | 217.18 g/mol |
| Monoisotopic mass | 217.0375077 g/mol |
| SMILES | O=Cc1ccc(-c2ccc([N+](=O)[O-])cc2)o1 |
| InChIKey | RTSOJVJDKNKNFU-UHFFFAOYSA-N |
| PubChem CID | 81567 |
| EC No. | 230-459-4 |
| DTXSID | DTXSID70221684 |
Chemical & Physical Properties
| XLogP | 2.3 |
|---|---|
| Topological polar surface area | 76 |
| Hydrogen bond donors | 0 |
| Hydrogen bond acceptors | 4 |
| Rotatable bonds | 2 |
| Heavy atoms | 16 |
| Formal charge | 0 |
| Complexity | 268 |
| Melting point | 204-206 °C(lit.) |
| Boiling point | 406.8±35.0 °C(Predicted) |
| Density | 1.348±0.06 g/cm3(Predicted) |
| Storage conditions | Keep in dark place,Sealed in dry,Room Temperature |
| Solubility | DMSO (Slightly, Heated), Ethyl Acetate (Slightly, Heated) |
| Physical state | Solid |
| Color | Yellow to Dark Yellow |
| Major applications | pharmaceutical (small molecule) |
| InChI | InChI=1S/C11H7NO4/c13-7-10-5-6-11(16-10)8-1-3-9(4-2-8)12(14)15/h1-7H |
| InChIKey | RTSOJVJDKNKNFU-UHFFFAOYSA-N |
| SMILES | O1C(C2=CC=C([N+]([O-])=O)C=C2)=CC=C1C=O |
| CAS DataBase Reference | 7147-77-5(CAS DataBase Reference) |
| FDA UNII | DO5AR91I76 |
| UNSPSC Code | 41116107 |
| NACRES | NA.24 |
| GHS pictogram | GHS07 |
| Signal word | Warning |
| GHS hazard statements | H302-H315-H319-H335 |
| GHS precautionary statements | P261-P305+P351+P338-P301+P312+P330 |
| Hazard symbols | Xn,Xi |
| Risk statements (R) | 22-36/37/38 |
| Safety statements (S) | 26-36 |
| Water hazard class (WGK) | 3 |
| Hazard class | IRRITANT |
| Customs code | 29329990 |
| Storage class | 11 - Combustible Solids |
Safety & Regulations
| GHS classification | WarningH302 (97.6%): Harmful if swallowed [Warning Acute toxicity, oral]H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]H335 (97.6%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposureRespiratory tract irritation]P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, 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 42 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website. |
|---|---|
| Hazard Classes and Categories | Acute Tox. 4 (97.6%)Skin Irrit. 2 (100%)Eye Irrit. 2A (100%)STOT SE 3 (97.6%) |
| Water hazard class (WGK) | 3 |
| Customs code | 29329990 |
| Risk statements (R) | 22-36/37/38 |
| Signal word | Warning |
| GHS pictogram | GHS07 |
| Hazard symbols | Xn,Xi |
| Safety statements (S) | 26-36 |
| Hazard class | IRRITANT |
| Storage class | 11 - Combustible Solids |
| GHS hazard statements | H302-H315-H319-H335 |
| GHS precautionary statements | P261-P305+P351+P338-P301+P312+P330 |
Applications & Uses
Uses
A furfural nitrophenyl derivative as antibacterial and fungistatic agent.