HuagongsheHuagongshe Chemistry Print Report · For research reference only
5-Methylpicolinonitrile
5-Methylpicolinonitrile · 6-Cyano-3-picoline · 5-Methypicolinonitrile · -pyridine-2-carbonitriL · 5-Methyl-2-cyanopyridine · 2-CYANO-5-METHYLPYRIDINE · 2-Cyano-5-methylpyridine >2-Cyano-5-methylpyridine ,97% · 5-Methylpyridin-2-carbonitrile
Identifiers & Physical Properties
| CAS No. | 1620-77-5 |
|---|---|
| Molecular formula | C7H6N2 |
| Average molar mass | 118.14 g/mol |
| Monoisotopic mass | 118.05309819 g/mol |
| SMILES | Cc1ccc(C#N)nc1 |
| InChIKey | LIEQVZZZYLHNRH-UHFFFAOYSA-N |
| PubChem CID | 74183 |
| EC No. | 216-589-4 |
| DTXSID | DTXSID20167285 |
Chemical & Physical Properties
| XLogP | 1.4 |
|---|---|
| Topological polar surface area | 36.7 |
| Hydrogen bond donors | 0 |
| Hydrogen bond acceptors | 2 |
| Rotatable bonds | 0 |
| Heavy atoms | 9 |
| Formal charge | 0 |
| Complexity | 133 |
| Melting point | 73-75°C |
| Boiling point | 140°C/20mmHg(lit.) |
| Density | 1.08±0.1 g/cm3(Predicted) |
| Storage conditions | Inert atmosphere,Room Temperature |
| Physical state | Solid |
| pKa (acidity coefficient) | -0.03±0.10(Predicted) |
| Color | White to Almost white |
| InChI | InChI=1S/C7H6N2/c1-6-2-3-7(4-8)9-5-6/h2-3,5H,1H3 |
| InChIKey | LIEQVZZZYLHNRH-UHFFFAOYSA-N |
| SMILES | C1(C#N)=NC=C(C)C=C1 |
| CAS DataBase Reference | 1620-77-5(CAS DataBase Reference) |
| FDA UNII | BTZ4BG8Z8D |
| GHS pictogram | GHS06,GHS07 |
| Signal word | Danger |
| GHS hazard statements | H302-H312-H331-H335-H301-H315-H319 |
| GHS precautionary statements | P261-P304+P340-P305+P351+P338-P501a-P264-P270-P280-P301+P310+P330-P302+P352+P332+P313+P362+P364-P305+P351+P338+P337+P313-P405-P501 |
| Hazard symbols | Xi |
| Risk statements (R) | 36/37/38 |
| Safety statements (S) | 26-36 |
| UN transport number | 3439 |
| Hazard class | IRRITANT |
| Packing group | Ⅲ |
| Customs code | 2933399990 |
Safety & Regulations
| GHS classification | DangerH301 (20%): Toxic if swallowed [Danger Acute toxicity, oral]P261, P264, P264+P265, P270, P271, P280, P301+P316, 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 5 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. 3 (20%) |
| UN transport number | 3439 |
| Customs code | 2933399990 |
| Risk statements (R) | 36/37/38 |
| Signal word | Danger |
| GHS pictogram | GHS06,GHS07 |
| Hazard symbols | Xi |
| Safety statements (S) | 26-36 |
| Hazard class | 6.1 |
| Packing group | Ⅲ |
| GHS hazard statements | H302-H312-H331-H335-H301-H315-H319 |
| GHS precautionary statements | P261-P304+P340-P305+P351+P338-P501a-P264-P270-P280-P301+P310+P330-P302+P352+P332+P313+P362+P364-P305+P351+P338+P337+P313-P405-P501 |
Applications & Uses
Uses
2-Cyano-5-methylpyridine (5-methylpicolinonitrile) is a methylpyridine analogue mainly used as a raw material or intermediate component in organic synthesis. It is used in the synthesis of 5-Methylpicolinaldehyde and its derivatives.