Pyridin-2-acetonitril

Pyridine-2-acetonitrile

HCID 75959CAS 2739-97-1

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Grundinformationen

Standard-SMILES: N#CCc1ccccn1
InChIKey: UKVQBONVSSLJBB-UHFFFAOYSA-N
Summenformel: C7H6N2
Durchschnittliche Molmasse: 118,14 g/mol
Monoisotopische Masse: 118,05309819

Namen und Bezeichner

Bevorzugter Name: Pyridine-2-acetonitrile
IUPAC: 2-pyridin-2-ylacetonitrile
Lokaler Name: Pyridin-2-acetonitril
Englischer Name: 2-Pyridylacetonitrile
Summenformel: C7H6N2
Molmasse: 118.14

Namen und Synonyme

2739-97-12-PyridineacetonitrilePyridine-2-acetonitrileEINECS 220-364-6DTXSID30181816RefChem:870725DTXCID70104307220-364-62-Pyridylacetonitrile2-(pyridin-2-yl)acetonitrile2-(2-pyridyl)acetonitrile2-pyridin-2-ylacetonitrile

Weitere Namen anzeigen

2-PyridoacetonitrilePyridin-2-ylacetonitrile2-PyridylacetonitrilPyridyl-2-acetonitrile2-(CYANOMETHYL)PYRIDINE2-Pyridinylacetonitrile

MFCD00006346(pyridin-2-yl)acetonitrilepyridine-acetonitrile2-(2-pyridyl)ethanenitrilepyridineacetonitrile2-pyridylactonitrile2-pyridyl acetonitrilepyrid-2-ylacetonitrile

Datenbank-Bezeichner

CAS: 2739-97-1
PubChem CID: 75959
DTXSID: DTXSID30181816
ChEMBL: CHEMBL4630648
EC Number: 220-364-6
Nikkaji: J208.906H

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 0,6
Polarare Oberfläche (TPSA): 36,7 Å²
H-Brücken-Donoren: 0
H-Brücken-Akzeptoren: 2
Frei drehbare Bindungen: 1
Schwere Atome: 9
Formalladung: 0
Komplexität: 122

Physikochemische Eigenschaften

Schmelzpunkt: 23 · 23-25°C
Siedepunkt: 76 · 76-77 °C/2 mmHg (lit.)
Dichte: 1.059 g/mL · 1.059 g/mL at 25 °C (lit.)
Brechungsindex: 20 · n20/D 1.525(lit.)
Flammpunkt: 201 °F · 201 °F
storage temp.: 2 · 2-8°C, stored under nitrogen
Löslichkeit: soluble in Chloroform, Methanol
pka: 3.22 · 3.22±0.12(Predicted)
Aggregatzustand: powder to lump to clear liquid
Farbe: White or Colorless to Yellow to Orange
Wasserlöslichkeit: Miscible with water.
BRN: 111215 · 111215
InChI: 1S/C7H6N2/c8-5-4-7-3-1-2-6-9-7/h1-3,6H,4H2
InChIKey: UKVQBONVSSLJBB-UHFFFAOYSA-N
SMILES: N#CCc1ccccn1
CAS Datenbank: 2739 · 2739-97-1(CAS DataBase Reference)
NIST chemische Informationen: 2 · 2-Pyridylacetonitrile(2739-97-1)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

Danger

H301 (89.8%): Toxic if swallowed [Danger Acute toxicity, oral]

P261, P262, P264, P264+P265, P270, P271, P280, P301+P316, P302+P352, P304+P340, P305+P351+P338, P316, P319, P321, P330, P332+P317, P337+P317, P361+P364, 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 8 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Gefahrenhinweise

Regulatory InformationStatus: Active Update: 17-05-2017 https://echa.europa.eu/registration-dossier/-/registered-dossier/19930

Hazard Classes and CategoriesAcute Tox. 3 (89.8%)

Sicherheitsdaten

F: 2-8-9
wgk: 3
ridadr: UN 3276 6.1/PG 3
hs_code: 29333990
risk_code: 36/37/38
hazard_code: Xi
safety_code: 26-36
hazard_class: 6.1
packing_group: III
Speicherklasse: 6.1A - Combustible acute toxic Cat. 1 and 2very toxic hazardous materials
Hazard Classifications: Acute Tox. 3 OralEye Irrit. 2Skin Irrit. 2STOT SE 3

Chemie und Industrie

Anwendungen

Verwenden2-Pyridineacetonitrile is used as a pharmaceutical intermediate. It is also used as an important raw material and intermediate used in organic Synthesis, pharmaceuticals, agrochemicals and dyestuff.