HuagongsheHuagongshe Chemistry Print Report · For research reference only
4-Ethynylbenzonitrile
4-Cyanophenylacetylene · 4-Ethynylbenzonitrile 97% · (4-Cyanophenyl)ethyne · 1-Cyano-4-ethynylbenzene · Benzonitrile, 4-ethynyl- · 4-ETHYNYLBENZONITRILE 97 · Benzonitrile, 4-ethynyl- (9CI)
Identifiers & Physical Properties
| CAS No. | 3032-92-6 |
|---|---|
| Molecular formula | C9H5N |
| Average molar mass | 127.14 g/mol |
| Monoisotopic mass | 127.04219916 g/mol |
| SMILES | C#Cc1ccc(C#N)cc1 |
| InChIKey | LAGNMUUUMQJXBF-UHFFFAOYSA-N |
| PubChem CID | 4547245 |
| EC No. | 628-502-0 |
| DTXSID | DTXSID20404122 |
Chemical & Physical Properties
| XLogP | 1.9 |
|---|---|
| Topological polar surface area | 23.8 |
| Hydrogen bond donors | 0 |
| Hydrogen bond acceptors | 1 |
| Rotatable bonds | 1 |
| Heavy atoms | 10 |
| Formal charge | 0 |
| Complexity | 191 |
| Melting point | 156-160 °C(lit.) |
| Boiling point | 230.2±23.0 °C(Predicted) |
| Density | 1.037 g/mL at 25 °C(lit.) |
| Flash point | >110 °C |
| Storage conditions | Keep in dark place,Sealed in dry,Room Temperature |
| Physical state | Solid |
| Color | Pale yellow |
| Solubility | Slightly soluble in water. |
| InChI | 1S/C9H5N/c1-2-8-3-5-9(7-10)6-4-8/h1,3-6H |
| InChIKey | LAGNMUUUMQJXBF-UHFFFAOYSA-N |
| SMILES | C#Cc1ccc(cc1)C#N |
| UNSPSC Code | 12352100 |
| NACRES | NA.22 |
| GHS pictogram | GHS07 |
| Signal word | Warning |
| GHS hazard statements | H315-H319-H335 |
| GHS precautionary statements | P261-P264-P271-P280-P302+P352-P305+P351+P338 |
| Target organs | Respiratory system |
| Personal protective equipment (PPE) | dust mask type N95 (US), Eyeshields, Gloves |
| Hazard symbols | Xi,Xn |
| Risk statements (R) | 36/37/38-20/21/22 |
| Safety statements (S) | 26-36 |
| Water hazard class (WGK) | 3 |
| Customs code | 2926907090 |
| Storage class | 11 - Combustible Solids |
| Hazard class | Eye Irrit. 2Skin Irrit. 2STOT SE 3 |
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 40 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) | dust mask type N95 (US), Eyeshields, Gloves |
| Water hazard class (WGK) | 3 |
| Customs code | 2926907090 |
| Risk statements (R) | 36/37/38-20/21/22 |
| Signal word | Warning |
| GHS pictogram | GHS07 |
| Hazard symbols | Xi,Xn |
| Safety statements (S) | 26-36 |
| Storage class | 11 - Combustible Solids |
| Target organs | Respiratory system |
| GHS hazard statements | H315-H319-H335 |
| Hazard class | Eye Irrit. 2Skin Irrit. 2STOT SE 3 |
| GHS precautionary statements | P261-P264-P271-P280-P302+P352-P305+P351+P338 |
Applications & Uses
Uses
4-Ethynylbenzonitrile is used as a synthetic fragment and as a test compound for cross-coupling reactions. It is used in the study of hydrogen bond formation in multifunctional molecules due to the presence of four hydrogen bonding sites. It is also involved in the preparation of 4-[(trimethylsilyl)ethynyl]benzonitrile.
General Description
The water complexes formed with 4-ethynylbenzonitrile (4EBzN) were studied using IR-UV double resonance spectroscopy.