HuagongsheHuagongshe Chemistry Print Report · For research reference only
1-Ethynyl-4-nitrobenzene
1-ETHYNYL-4-NITROBENZENE · 4-Nitroethynylbenzene · NSC 71089 · -4-nitrobenzene · NITROPHENYLACETYLENE · (4-Nitrophenyl)ethyne · p-Nitroethynylbenzene · p-Ethynylnitrobenzene
Identifiers & Physical Properties
| CAS No. | 937-31-5 |
|---|---|
| Molecular formula | C8H5NO2 |
| Average molar mass | 147.13 g/mol |
| Monoisotopic mass | 147.0320284 g/mol |
| SMILES | C#Cc1ccc([N+](=O)[O-])cc1 |
| InChIKey | GAZZTEJDUGESGQ-UHFFFAOYSA-N |
| PubChem CID | 136752 |
| EC No. | 804-971-9 |
| DTXSID | DTXSID90239544 |
Chemical & Physical Properties
| XLogP | 2.3 |
|---|---|
| Topological polar surface area | 45.8 |
| Hydrogen bond donors | 0 |
| Hydrogen bond acceptors | 2 |
| Rotatable bonds | 1 |
| Heavy atoms | 11 |
| Formal charge | 0 |
| Complexity | 190 |
| SpringerMaterials Properties | Density |
| Melting point | 148-150 °C(lit.) |
| Boiling point | 246.6±23.0 °C(Predicted) |
| Density | 1.22±0.1 g/cm3(Predicted) |
| Storage conditions | Keep in dark place,Sealed in dry,Room Temperature |
| Solubility | Ethanol, Ether |
| Physical state | Solid |
| Color | Light Yellow |
| λmax | 286nm(CH2Cl2)(lit.) |
| InChI | InChI=1S/C8H5NO2/c1-2-7-3-5-8(6-4-7)9(10)11/h1,3-6H |
| InChIKey | GAZZTEJDUGESGQ-UHFFFAOYSA-N |
| SMILES | C1(C#C)=CC=C([N+]([O-])=O)C=C1 |
| CAS DataBase Reference | 937-31-5(CAS DataBase Reference) |
| UNSPSC Code | 12352100 |
| NACRES | NA.22 |
| GHS pictogram | GHS07 |
| Signal word | Warning |
| GHS hazard statements | H302-H315-H319-H335 |
| GHS precautionary statements | P233-P260-P261-P264-P270-P271-P280-P301+P312-P302+P352-P304-P304+P340-P305+P351+P338-P312-P321-P330-P332+P313-P337+P313-P340-P362-P403-P403+P233-P405-P501 |
| Personal protective equipment (PPE) | Eyeshields, Gloves, type N95 (US) |
| Safety statements (S) | 24/25 |
| Water hazard class (WGK) | 3 |
| Customs code | 29049090 |
| Storage class | 11 - Combustible Solids |
Safety & Regulations
| GHS classification | This chemical does not meet GHS hazard criteria for 33.3% (1 of 3) of reports.WarningH315 (66.7%): 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 3 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 (66.7%) |
| Personal protective equipment (PPE) | Eyeshields, Gloves, type N95 (US) |
| Water hazard class (WGK) | 3 |
| Customs code | 29049090 |
| Signal word | Warning |
| GHS pictogram | GHS07 |
| Safety statements (S) | 24/25 |
| Storage class | 11 - Combustible Solids |
| GHS hazard statements | H302-H315-H319-H335 |
| GHS precautionary statements | P233-P260-P261-P264-P270-P271-P280-P301+P312-P302+P352-P304-P304+P340-P305+P351+P338-P312-P321-P330-P332+P313-P337+P313-P340-P362-P403-P403+P233-P405-P501 |
Applications & Uses
Uses
4-Nitrophenylacetylene (cas# 937-31-5) is a compound useful in organic synthesis.