Isonicotinonitril-1-oxid

4-Pyridinecarbonitrile, 1-oxide

HCID 84684CAS 14906-59-3

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Grundinformationen

Standard-SMILES: N#Cc1cc[n+]([O-])cc1
InChIKey: QNCSFBSIWVBTHE-UHFFFAOYSA-N
Summenformel: C6H4N2O
Durchschnittliche Molmasse: 120,11 g/mol
Monoisotopische Masse: 120,03236275

Namen und Bezeichner

Bevorzugter Name: 4-Pyridinecarbonitrile, 1-oxide
IUPAC: 1-oxidopyridin-1-ium-4-carbonitrile
Lokaler Name: Isonicotinonitril-1-oxid
Englischer Name: 4-Cyanopyridine N-oxide
Summenformel: C6H4N2O
Molmasse: 120.11

Namen und Synonyme

14906-59-34-Cyanopyridine 1-oxide4-Cyanopyridine oxide4-Pyridinecarbonitrile, 1-oxide4-Pyridinecarbonitrile 1-oxideEINECS 238-974-6NSC 132883AI3-62176RefChem:526620DTXCID7034832DTXSID3065827InChI=1/C6H4N2O/c7-5-6-1-3-8(9)4-2-6/h1-4

Weitere Namen anzeigen

4-Cyanopyride N-oxide1-Oxy-isonicotinonitrileTopiroxostat Impurity 541-Oxide-isonicotinonitrileISONICOTINONITRILE 1-OXIDE

4-Cyanopyridine N-oxide4-Cyanopyridinium-1-olate1-oxidopyridin-1-ium-4-carbonitrile4-Cyanopyridine-N-oxideMFCD000062054-cyanopyridin-1-ium-1-olateiso-Nicotinonitrile N-OxideNSC-132883

Datenbank-Bezeichner

CAS: 14906-59-3
PubChem CID: 84684
DTXSID: DTXSID3065827
ChEMBL: CHEMBL5206267
UNII: 785Q6G4KRB
EC Number: 238-974-6
Nikkaji: J208.209H

Eigenschaften

Berechnete Struktureigenschaften

XLogP: -0,9
Polarare Oberfläche (TPSA): 49,3 Å²
H-Brücken-Donoren: 0
H-Brücken-Akzeptoren: 2
Frei drehbare Bindungen: 0
Schwere Atome: 9
Formalladung: 0
Komplexität: 129

Physikochemische Eigenschaften

Schmelzpunkt: 223 · 223-225 °C(lit.)
Siedepunkt: 382.7 · 382.7±15.0 °C(Predicted)
Dichte: 1.14 · 1.14±0.1 g/cm3(Predicted)
storage temp.: Inert atmosphere,Room Temperature
Löslichkeit: 1 M · 1 M NH4OH: soluble5mg/mL, clear, colorless (methanol)
Aggregatzustand: Solid
pka: -0.86 · -0.86±0.10(Predicted)
Farbe: White to Off-White
InChI: InChI=1S/C6H4N2O/c7-5-6-1-3-8(9)4-2-6/h1-4H
InChIKey: QNCSFBSIWVBTHE-UHFFFAOYSA-N
SMILES: C1[N+]([O-])=CC=C(C#N)C=1
CAS Datenbank: 14906 · 14906-59-3(CAS DataBase Reference)
NIST chemische Informationen: 4 · 4-Pyridinecarbonitrile, 1-oxide(14906-59-3)
EPA chemische Informationen: 4 · 4-Pyridinecarbonitrile 1-oxide (14906-59-3)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

Warning

H302 (100%): 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 40 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Gefahrenhinweise

Hazard Classes and CategoriesAcute Tox. 4 (100%)

Sicherheitsdaten

wgk: 3
tsca: TSCA listed
hs_code: 29333990
risk_code: 20/21/22-36/37/38
hazard_code: Xn,Xi
safety_code: 26-37/39-36/37/39-22-36
hazard_class: IRRITANT
Speicherklasse: 11 - Combustible Solids
Hazard Classifications: Acute Tox. 4 DermalAcute Tox. 4 InhalationAcute Tox. 4 OralEye Irrit. 2Skin Irrit. 2STOT SE 3

Chemie und Industrie

Verwendung und Herstellung

General Manufacturing Information4-Pyridinecarbonitrile, 1-oxide: INACTIVE

Anwendungen · 1 Eintrag

Beschreibung4-Cyanopyridine N-oxide is a heterocyclic compound and is an intermediate in the preparation of Topiostat. It is also used as a ligand for other metals or compounds for the formation of new dimeric complexes. It is commonly used in chemical materials research.