HuagongsheHuagongshe Chemistry Print Report · For research reference only
3-Pyridineacetonitrile
3-PYRIDINEACETONITRILE · PYRIDINE-3-ACETONITRILE · NSC 83226 · 3-PYRIDYLACETONITRILE · 3-Pyridinylacetonitrile · 3-(CYANOMETHYL)PYRIDINE · 3-PYRIDYLMETHYL CYANIDE · 2-(3-pyridyl)acetonitrile
Identifiers & Physical Properties
| CAS No. | 6443-85-2 |
|---|---|
| Molecular formula | C7H6N2 |
| Average molar mass | 118.14 g/mol |
| Monoisotopic mass | 118.05309819 g/mol |
| SMILES | N#CCc1cccnc1 |
| InChIKey | OIPHWUPMXHQWLR-UHFFFAOYSA-N |
| PubChem CID | 80923 |
| EC No. | 229-241-1 |
| DTXSID | DTXSID10884313 |
Chemical & Physical Properties
| XLogP | 0.5 |
|---|---|
| Topological polar surface area | 36.7 |
| Hydrogen bond donors | 0 |
| Hydrogen bond acceptors | 2 |
| Rotatable bonds | 1 |
| Heavy atoms | 9 |
| Formal charge | 0 |
| Complexity | 122 |
| Melting point | 99-100 °C |
| Boiling point | 101-109 °C/1.5 mmHg (lit.) |
| Density | 1.108 g/mL at 25 °C (lit.) |
| Refractive index | n20/D 1.529(lit.) |
| Flash point | 209 °F |
| Storage conditions | 2-8°C |
| Physical state | Liquid |
| pKa (acidity coefficient) | 4.17±0.10(Predicted) |
| Color | very deep yellow |
| Solubility | Soluble in alcohol, ether, ketone. Insoluble in water. |
| BRN | 111292 |
| InChI | InChI=1S/C7H6N2/c8-4-3-7-2-1-5-9-6-7/h1-2,5-6H,3H2 |
| InChIKey | OIPHWUPMXHQWLR-UHFFFAOYSA-N |
| SMILES | C1=NC=CC=C1CC#N |
| CAS DataBase Reference | 6443-85-2(CAS DataBase Reference) |
| FDA UNII | P8Y2KM9RVY |
| EPA Substance Registry System | 3-Pyridineacetonitrile (6443-85-2) |
| UNSPSC Code | 12352100 |
| NACRES | NA.22 |
| GHS pictogram | GHS07 |
| Signal word | Warning |
| GHS hazard statements | H315-H319 |
| GHS precautionary statements | P264-P280-P302+P352-P305+P351+P338-P332+P313-P337+P313 |
| Hazard symbols | Xi |
| Risk statements (R) | 36/38-36/37/38 |
| Safety statements (S) | 26-36 |
| UN transport number | 3276 |
| Water hazard class (WGK) | 3 |
| F | 10 |
| TSCA inventory status | TSCA listed |
| Hazard class | 6.1 |
| Packing group | III |
| Customs code | 29333990 |
Safety & Regulations
| GHS classification | WarningH302 (10.9%): Harmful if swallowed [Warning Acute toxicity, oral]P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, 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 46 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| Hazard Classes and Categories | Acute Tox. 4 (10.9%) |
| F | 10 |
| Water hazard class (WGK) | 3 |
| TSCA inventory status | TSCA listed |
| UN transport number | 3276 |
| Customs code | 29333990 |
| Risk statements (R) | 36/38-36/37/38 |
| Signal word | Warning |
| GHS pictogram | GHS07 |
| Hazard symbols | Xi |
| Safety statements (S) | 26-36 |
| Hazard class | 6.1 |
| Packing group | III |
| GHS hazard statements | H315-H319 |
| GHS precautionary statements | P264-P280-P302+P352-P305+P351+P338-P332+P313-P337+P313 |
Applications & Uses
Uses
3-Pyridineacetonitrile is a reactant used in the preparation of 1,7-naphthyridine derivatives as phosphodiesterase-4 inhibitors.