Isonicotinonitril
4-Cyanopyridine
Grundinformationen
- CAS
100-48-1- Standard-SMILES
N#Cc1ccncc1- InChIKey
GPHQHTOMRSGBNZ-UHFFFAOYSA-N- Summenformel
- C6H4N2
- Durchschnittliche Molmasse
- 104,11 g/mol
- Monoisotopische Masse
- 104,03744814
Überblick
4-cyanopyridine is a cyanopyridine carrying the cyano group at position 4.
Namen und Bezeichner
- Bevorzugter Name
- 4-Cyanopyridine
- IUPAC
- pyridine-4-carbonitrile
- Lokaler Name
- Isonicotinonitril
- Englischer Name
- 4-Cyanopyridine
- Summenformel
- C6H4N2
- Molmasse
- 104.11
Namen und Synonyme
4-CYANOPYRIDINEIsonicotinonitrile100-48-14-Pyridinecarbonitrilepyridine-4-carbonitrileIsonicotinic acid nitrileDTXSID9041528NSC-60681BY3226D010DTXCID7021528RefChem:526619202-856-2
Weitere Namen anzeigen
4-cyanopyridinCyanopyridine,4-AKOS BBS-00004486IsonicotinonitrilTIMTEC-BB SBB008923
4-Pyridinenitrilegamma-Cyanopyridinep-cyanopyridineMFCD00006417Isoniazid EP Impurity Cpyridine, 4-cyano-.gamma.-CyanopyridineGPHQHTOMRSGBNZ-UHFFFAOYSA-
Datenbank-Bezeichner
- CAS
100-48-1- PubChem CID
- 7506
- DTXSID
DTXSID9041528- ChEMBL
CHEMBL504918- ChEBI
CHEBI:28020- UNII
- BY3226D010
- EC Number
- 202-856-2
- Nikkaji
- J39.102F
Eigenschaften
Berechnete Struktureigenschaften
- XLogP
- 0,5
- Polarare Oberfläche (TPSA)
- 36,7 Ų
- H-Brücken-Donoren
- 0
- H-Brücken-Akzeptoren
- 2
- Frei drehbare Bindungen
- 0
- Schwere Atome
- 8
- Formalladung
- 0
- Komplexität
- 105
Experimentelle und physikochemische Eigenschaften
Chemical ClassesNitrogen Compounds -> Nitriles
SpringerMaterials PropertiesCoriolis coupling
LogP0.46
Vapor Pressure0.31 [mmHg]
Physical Description
Other Solid
Off-white crystals with a pungent odor; [Alfa Aesar MSDS]
Physikochemische Eigenschaften
- Schmelzpunkt
- 76 · 76-79 °C(lit.)
- Siedepunkt
- 196 °C · 196 °C
- Dichte
- 1.1145 · 1.1145 (rough estimate)
- Dampfdruck
- 41.9 Pa · 41.9Pa at 25℃
- Brechungsindex
- 1.5242 · 1.5242 (estimate)
- Flammpunkt
- 88 °C · 88 °C
- storage temp.
- Sealed in dry,Room Temperature
Sicherheit und Regulatorisches
Sicherheitsangaben dienen nur zur Orientierung und ersetzen weder das Sicherheitsdatenblatt (SDB) des Lieferanten noch geltende Vorschriften oder eine fachliche Bewertung.
GHS-Klassifizierung
GHS Classification
Warning
H302 (94.9%): Harmful if swallowed [Warning Acute toxicity, oral]
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P321, P330, P337+P317, P362+P364, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 79 reports by companies from 10 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Gefahrenhinweise
Regulatory Information
Chemical: 4-Pyridinecarbonitrile
4-Pyridinecarbonitrile is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of 4-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)
REACH registered substance: Isonicotinonitrile (EC: 202-856-2)
4-Pyridinecarbonitrile: Does not have an individual approval but may be used under an appropriate group standard
Hazards SummaryA strong eye irritant; Harmful by ingestion; [Alfa Aesar MSDS] See m-Phthalodinitrile. See Pyridine.
Hazard Classes and CategoriesAcute Tox. 4 (94.9%)
Sicherheitsdaten
- wgk
- 3
- tsca
- TSCA listed
- ridadr
- 3276
- hs_code
- 29333999
- risk_code
- 20/21/22
- hazard_code
- Xn
Chemie und Industrie
Verwendung und Herstellung
U.S. Production2023: 75,000 - <500,000 lb
Industry UsesIntermediate
General Manufacturing Information
All Other Basic Organic Chemical Manufacturing
4-Pyridinecarbonitrile: ACTIVE
Anwendungen
Verwenden4-Cyanopyridine is used as an intermediate in organic synthesis and pharmaceutical substances like isonicotinylhydrazide, which is used in the treatment of tuberculosis. It is used as a precursor for the preparation of isonicotinic acid and 4-diemthylaminopyridine (DMAP). It is involved in the synthesis of 6-methyl-2-pyridin-4-yl-pyrimidin-4-ylamine by reacting with acetonitrile.
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