Grundinformationen
- Standard-SMILES
N#Cc1ccncc1- InChIKey
GPHQHTOMRSGBNZ-UHFFFAOYSA-N- Summenformel
- C6H4N2
- Durchschnittliche Molmasse
- 104,11 g/mol
- Monoisotopische Masse
- 104,03744813
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-cyanopyridineMFCD00006417.gamma.-CyanopyridineEINECS 202-856-2GPHQHTOMRSGBNZ-UHFFFAOYSA-NSC60681
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
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
- Löslichkeit
- 40 g/l · 40g/l
- pka
- 1 · pK1:1.90(+1) (25°C)
- Aggregatzustand
- Crystals or Powder
- Farbe
- White to off-white
- Wasserlöslichkeit
- 3.2 g/100ml · 3.2 g/100ml (16.4 ºC)
- BRN
- 107712 · 107712
- Henry's Law Constant
- 1.1 · 1.1×101 mol/(m3Pa) at 25℃, Abraham et al. (1994)
- Stabilität
- Stable. Incompatible with strong bases, strong oxidizing agents, strong acids.
- InChI
- 1S/C6H4N2/c7-5-6-1-3-8-4-2-6/h1-4H
- InChIKey
- GPHQHTOMRSGBNZ-UHFFFAOYSA-N
- SMILES
- N#Cc1ccncc1
- LogP
- 0.46 at · 0.46 at 25℃
- CAS Datenbank
- 100 · 100-48-1(CAS DataBase Reference)
- NIST chemische Informationen
- 4 · 4-Pyridinecarbonitrile(100-48-1)
- EPA chemische Informationen
- 4 · 4-Pyridinecarbonitrile (100-48-1)
Sicherheit und Regulatorisches
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)
Status: Active Update: 03-04-2018 https://echa.europa.eu/registration-dossier/-/registered-dossier/23645
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
- safety_code
- 36/37-24/25
- packing_group
- III
- Speicherklasse
- 11 - Combustible Solids
- Hazard Classifications
- Acute Tox. 4 DermalAcute Tox. 4 InhalationAcute Tox. 4 Oral
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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