Pyrazincarbonitril

Pyrazinecarbonitrile

HCID 73172CAS 19847-12-2

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Grundinformationen

Standard-SMILES: N#Cc1cnccn1
InChIKey: PMSVVUSIPKHUMT-UHFFFAOYSA-N
Summenformel: C5H3N3
Durchschnittliche Molmasse: 105,1 g/mol
Monoisotopische Masse: 105,0326971

Überblick

Cyanopyrazine is a nitrile and a member of pyrazines.

Namen und Bezeichner

Bevorzugter Name: Pyrazinecarbonitrile
IUPAC: pyrazine-2-carbonitrile
Lokaler Name: Pyrazincarbonitril
Englischer Name: Pyrazinecarbonitrile
Summenformel: C5H3N3
Molmasse: 105.1

Namen und Synonyme

Pyrazinecarbonitrile19847-12-22-CyanopyrazineCyanopyrazinePyrazinenitrilePyrazinonitrileNSC-7237174CP756B49NSC-166137CHEBI:3982DTXSID9066540RefChem:470759

Weitere Namen anzeigen

CPZPYRAZINE-2,3-DIOLNSC 1661372-CYANOPYARINE2-Cyano-Pyrazin

DTXCID6036174243-369-5Pyrazine-2-carbonitrile2-PyrazinecarbonitrileMFCD00049361Pyrazinamide EP Impurity BPyrazinecarbonitrile-PncA Inhibitor, 6

Datenbank-Bezeichner

CAS: 19847-12-2
PubChem CID: 73172
DTXSID: DTXSID9066540
ChEMBL: CHEMBL4553837
ChEBI: CHEBI:3982
UNII: 74CP756B49
EC Number: 243-369-5
Nikkaji: J62.479I

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 0
Polarare Oberfläche (TPSA): 49,6 Å²
H-Brücken-Donoren: 0
H-Brücken-Akzeptoren: 3
Frei drehbare Bindungen: 0
Schwere Atome: 8
Formalladung: 0
Komplexität: 112

Experimentelle und physikochemische Eigenschaften

SpringerMaterials Properties15N nuclear magnetic resonance spectrum

Physikochemische Eigenschaften

Schmelzpunkt: 18 · 18-20°C
Siedepunkt: 87 °C/6 · 87 °C/6 mmHg (lit.)
Dichte: 1.174 g/mL · 1.174 g/mL at 25 °C (lit.)
Brechungsindex: 20 · n20/D 1.534(lit.)
Flammpunkt: 206 °F · 206 °F
storage temp.: Inert atmosphere,Room Temperature
Löslichkeit: Acetonitrile (Slightly), Chloroform (Slightly)
Aggregatzustand: Liquid
pka: -1.97 · -1.97±0.10(Predicted)
Farbe: Clear colorless to yellow
Wasserlöslichkeit: Slightly soluble in water.
BRN: 110008 · 110008
InChI: 1S/C5H3N3/c6-3-5-4-7-1-2-8-5/h1-2,4H
InChIKey: PMSVVUSIPKHUMT-UHFFFAOYSA-N
SMILES: N#Cc1cnccn1
LogP: -0.01 · -0.010
CAS Datenbank: 19847 · 19847-12-2(CAS DataBase Reference)
NIST chemische Informationen: Cyanopyrazine(19847-12-2)
EPA chemische Informationen: 2 · 2-Cyanopyrazine (19847-12-2)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

Warning

H302 (95.9%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, 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 49 reports by companies from 9 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Gefahrenhinweise

Regulatory Information2-Pyrazinecarbonitril: Does not have an individual approval but may be used under an appropriate group standard

Hazard Classes and CategoriesAcute Tox. 4 (95.9%)

Sicherheitsdaten

wgk: 3
tsca: TSCA listed
ridadr: 3276
hs_code: 29339990
risk_code: 20/21/22-36/37/38
hazard_code: Xn,Xi
hazard_note: Irritant
safety_code: 26-36
hazard_class: 6.1
packing_group: III
Speicherklasse: 10 - Combustible liquids
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2STOT SE 3

Chemie und Industrie

Verwendung und Herstellung

General Manufacturing Information2-Pyrazinecarbonitrile: ACTIVE

Anwendungen · 1 Eintrag

VerwendenPyrazinenitrile (Pyrazinamide EP Impurity) is used as a single-source precursor in the synthesis of metal-free nitrogen-doped carbon nanoparticles (NCNPs). Also, it is an important intermediate in the production of pyrazinamide as an effective anti-tubercular drug.