HuagongsheHuagongshe Chemistry Print Report · For research reference only
Ethyl 3-(4-nitrophenyl)-2-propenoate
AKOS 344 · RARECHEM AL BI 0194 · ETHYL 4-NITROCINNAMATE · ETHYL-P-NITROCINNAMATE · ETHYL 4-NITROCINNNAMATE · Ethyl 4-nitrocinnamate ,97% · 4-Nitrozimtsaeure-ethylester · p-nitro-cinnamicaciethylester
Identifiers & Physical Properties
| CAS No. | 953-26-4 |
|---|---|
| Molecular formula | C11H11NO4 |
| Average molar mass | 221.21 g/mol |
| Monoisotopic mass | 221.06880783 g/mol |
| SMILES | CCOC(=O)C=Cc1ccc([N+](=O)[O-])cc1 |
| InChIKey | PFBQVGXIMLXCQB-UHFFFAOYSA-N |
| PubChem CID | 95370 |
| EC No. | 213-463-0 |
| DTXSID | DTXSID8061347 |
Chemical & Physical Properties
| XLogP | 2.8 |
|---|---|
| Topological polar surface area | 72.1 |
| Hydrogen bond donors | 0 |
| Hydrogen bond acceptors | 4 |
| Rotatable bonds | 4 |
| Heavy atoms | 16 |
| Formal charge | 0 |
| Complexity | 274 |
| Melting point | 138-140 °C(lit.) |
| Boiling point | 362.26°C (rough estimate) |
| Density | 0.87 g/cm3 (20℃) |
| Refractive index | 1.5200 (estimate) |
| Storage conditions | Sealed in dry,Room Temperature |
| Physical state | Fine Crystalline Powder |
| Color | Light yellow-beige to yellow |
| Solubility | insoluble |
| BRN | 2052533 |
| InChI | 1S/C11H11NO4/c1-2-16-11(13)8-5-9-3-6-10(7-4-9)12(14)15/h3-8H,2H2,1H3/b8-5+ |
| InChIKey | PFBQVGXIMLXCQB-VMPITWQZSA-N |
| SMILES | CCOC(=O)\C=C\c1ccc(cc1)[N+]([O-])=O |
| CAS DataBase Reference | 953-26-4(CAS DataBase Reference) |
| EWG's Food Scores | 1 |
| FDA UNII | 25TMC6MV4P |
| NIST Chemistry Reference | Ethyl p-nitro cinnamate(953-26-4) |
| EPA Substance Registry System | 2-Propenoic acid, 3-(4-nitrophenyl)-, ethyl ester (953-26-4) |
| UNSPSC Code | 12352100 |
| NACRES | NA.22 |
| GHS pictogram | GHS07 |
| Signal word | Warning |
| GHS hazard statements | H319-H315-H335 |
| GHS precautionary statements | P264-P280-P302+P352-P321-P332+P313-P362-P264-P280-P305+P351+P338-P337+P313P |
| Personal protective equipment (PPE) | Eyeshields, Gloves, type N95 (US) |
| Safety statements (S) | 24/25 |
| Water hazard class (WGK) | 3 |
| RTECS number | GE0353332 |
| TSCA inventory status | TSCA listed |
| Customs code | 29163900 |
| 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)The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory. |
|---|---|
| Regulatory information | 2-Propenoic acid, 3-(4-nitrophenyl)-, ethyl ester: Does not have an individual approval but may be used under an appropriate group standard |
| Hazard Classes and Categories | Skin Irrit. 2 (100%) |
| Personal protective equipment (PPE) | Eyeshields, Gloves, type N95 (US) |
| Water hazard class (WGK) | 3 |
| TSCA inventory status | TSCA listed |
| RTECS number | GE0353332 |
| Customs code | 29163900 |
| Signal word | Warning |
| GHS pictogram | GHS07 |
| Safety statements (S) | 24/25 |
| Storage class | 11 - Combustible Solids |
| GHS hazard statements | H319-H315-H335 |
| GHS precautionary statements | P264-P280-P302+P352-P321-P332+P313-P362-P264-P280-P305+P351+P338-P337+P313P |
Applications & Uses
Uses
Ethyl 4-nitrocinnamate was used to study the kinetics of reduction of ethyl t-cinnamate and its substituted derivatives by samarium diiodide in the presence of hexamethylphosphoramide and t-butanol.