HuagongsheHuagongshe Chemistry Print Report · For research reference only
3-Cyanopyridine
NICOTINONITRILE · 3-PYRIDINECARBONITRILE · Pyridine-3-carbonitrile · 3-Cyjanopirydyna · 3-Azabenzonitrile · BETA-CYANOPYRIDINE · NICOTINIC ACID NITRILE · Nicotinamide EP Impurity B
Identifiers & Physical Properties
| CAS No. | 100-54-9 |
|---|---|
| Molecular formula | C6H4N2 |
| Average molar mass | 104.11 g/mol |
| Monoisotopic mass | 104.03744813 g/mol |
| SMILES | N#Cc1cccnc1 |
| InChIKey | GZPHSAQLYPIAIN-UHFFFAOYSA-N |
| PubChem CID | 79 |
| ChEMBL | CHEMBL3181972 |
| ChEBI | CHEBI:86556 |
| EC No. | 202-863-0 |
| DTXSID | DTXSID1026665 |
Chemical & Physical Properties
| XLogP | 0.2 |
|---|---|
| Topological polar surface area | 36.7 |
| Hydrogen bond donors | 0 |
| Hydrogen bond acceptors | 2 |
| Rotatable bonds | 0 |
| Heavy atoms | 8 |
| Formal charge | 0 |
| Complexity | 111 |
| Chemical classes | Nitrogen Compounds -> Nitriles |
| SpringerMaterials Properties | Boiling point |
| LogP (partition coefficient) | log Kow = 0.36 |
| Density | 1.1590 @ 25 °C |
| Color/Form | NEEDLES FROM PETROLEUM ETHERColorless liquid |
| Solubility | Soluble in hot petroleum etherSoluble in alcohol, ether, and benzene.In water, 1.35X10+5 mg/l @ 20 °C140g/l140 g/L (20 ºC) |
| Flash point | 87 °C184 °F |
| Boiling point | 206.9 °C201 °C(lit.) |
| Melting point | 51 °C48-52 °C(lit.) |
| Vapor pressure | 0.29 [mmHg]0.296 mm Hg @ 25 °C |
| Henry's law constant | Henry's Law constant = 2.74X10-7 atm-cu m/mole @ 25 °C3.6×101 mol/(m3Pa) at 25℃, Abraham et al. (1994) |
| Physical Description | Other SolidColorless liquid[Hawley] Off-white crystalline solid[MSDSonline] |
| Refractive index | 1.5242 (estimate) |
| Storage conditions | Inert atmosphere,Room Temperature |
| Physical state | Crystalline Mass, Crystals or Chunks |
| pKa (acidity coefficient) | pK1:1.45(+1) (25°C) |
| Color | Colorless or white to yellow |
| BRN | 107711 |
| Exposure limits | NIOSH: IDLH 25 mg/m3 |
| Stability | Incompatible with strong oxidizing agents, strong reducing agents, strong acids, strong bases. |
| InChI | 1S/C6H4N2/c7-4-6-2-1-3-8-5-6/h1-3,5H |
| InChIKey | GZPHSAQLYPIAIN-UHFFFAOYSA-N |
| SMILES | N#Cc1cccnc1 |
| CAS DataBase Reference | 100-54-9(CAS DataBase Reference) |
| EWG's Food Scores | 1 |
| FDA UNII | X64V0K6260 |
| NIST Chemistry Reference | 3-Pyridinecarbonitrile(100-54-9) |
| EPA Substance Registry System | 3-Pyridinecarbonitrile (100-54-9) |
| UNSPSC Code | 41116107 |
| NACRES | NA.24 |
| GHS pictogram | GHS05,GHS07 |
| Signal word | Danger |
| GHS hazard statements | H302-H315-H318 |
| GHS precautionary statements | P264-P270-P280-P301+P312-P302+P352-P305+P351+P338 |
| Personal protective equipment (PPE) | dust mask type N95 (US), Eyeshields, Gloves |
| Hazard symbols | Xn |
| Risk statements (R) | 22-36/37/38 |
| Safety statements (S) | 22-24/25-36/37/39-26 |
| Water hazard class (WGK) | 3 |
| RTECS number | QT3030000 |
| TSCA inventory status | TSCA listed |
| Customs code | 29333999 |
| Storage class | 11 - Combustible Solids |
| Hazard class | Acute Tox. 4 OralEye Dam. 1Skin Irrit. 2 |
| Hazardous substances data | 100-54-9(Hazardous Substances Data) |
| REACH registrations | Active |
Safety & Regulations
| GHS classification | DangerH302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P305+P354+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 85 reports by companies from 9 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.H302: Harmful if swallowed [Warning Acute toxicity, oral] |
|---|---|
| Regulatory information | Chemical: 3-Pyridinecarbonitrile3-Pyridinecarbonitrile is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of 3-Pyridinecarbonitrile are required to report information about their production and use of this chemical to the EPA under the Toxic Substances Control Act (TSCA). (40 eCFR Part 711)Status: Active Update: 10-12-2012 https://echa.europa.eu/registration-dossier/-/registered-dossier/51493-Pyridinecarbonitrile: Does not have an individual approval but may be used under an appropriate group standard |
| Hazards summary | A skin, eye, and mucous membrane irritantEmergency treatment: PyridinePyridine is an irritant that causes CNS depression after ingestion of 1/2 cup or inhalation of 6-12 ppmIt can cause liver and kidney injury[HSDB] Causes respiratory depression and liver changes in lethal-dose studies of rats[RTECS] An irritantHarmful if swallowed[Alfa Aesar MSDS] See m-Phthalodinitrile. |
| TSCA requirements | Pursuant to section 8(d) of TSCA, EPA promulgated a model Health and Safety Data Reporting Rule. The section 8(d) model rule requires manufacturers, importers, and processors of listed chemical substances and mixtures to submit to EPA copies and lists of unpublished health and safety studies. 3-Pyridinecarbonitrile is included on this list. |
| Hazard Classes and Categories | Acute Tox. 4 (100%)Acute toxicity (Oral) - Category 4 |
| Skin, Eye, and Respiratory Irritations |
Applications & Uses
Uses
3-Cyanopyridine is used in the preparation of arylthiazolines and arylimidazolines via dibromodimethylhydantoin-catalyzed condensation of aryl nitriles with ethylene diamine or aminoethanethiol.