4-Pyridylacetonitrile hydrochloride

HCID 12396608

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Grundinformationen

CAS: 92333-25-0
Standard-SMILES: Cl.N#CCc1ccncc1
InChIKey: UBYQSEXKPQZPCN-UHFFFAOYSA-N
Summenformel: C7H7ClN2
Durchschnittliche Molmasse: 154,6 g/mol
Monoisotopische Masse: 154,0297759

Namen und Bezeichner

Bevorzugter Name: 4-Pyridylacetonitrile hydrochloride
IUPAC: 2-pyridin-4-ylacetonitrile;hydrochloride
Englischer Name: 4-Pyridylacetonitrile hydrochloride
Summenformel: C7H7ClN2
Molmasse: 154.6

Namen und Synonyme

4-Pyridylacetonitrile hydrochlorideRefChem:526657626-745-792333-25-02-(pyridin-4-yl)acetonitrile hydrochloride4-Pyridylacetonitrile HCl4-Pyridyl acetonitrile Hydrochloride4-Pyridineacetonitrile hydrochlorideMFCD000128252-(4-Pyridyl)acetonitrile hydrochloridePyridine-4-acetonitrile hydrochloride2-pyridin-4-ylacetonitrile;hydrochloride

Weitere Namen anzeigen

4-Pyridylacetonitril4-PyridineacetonitriLpyridine-4-acetonitrilePyridine-4-acetonitrileHClPyridin-4-yl-acetonitrile HCl4-Pyridylacetonitrile HCl Salt4-Cyanomethylpyridine hydrochloride

SCHEMBL192204-Pyridineacetonitrile, hydrochloride (1:1)(Pyridin-4-yl)acetonitrile--hydrogen chloride (1/1)4-pyridineacetonitrilehcl4-pyridylacetonitrile hyclorchloride4-Pyridineacetonitrile, monohydrochloride4-pyridy lacetonitrile hyclorchloride4-cyanomethylpyridine monohydrochloride

Datenbank-Bezeichner

CAS: 92333-25-0
PubChem CID: 12396608
DTXSID: DTXSID20496264
EC Number: 626-745-7

Eigenschaften

Berechnete Struktureigenschaften

Polarare Oberfläche (TPSA): 36,7 Å²
H-Brücken-Donoren: 1
H-Brücken-Akzeptoren: 2
Frei drehbare Bindungen: 1
Schwere Atome: 10
Formalladung: 0
Komplexität: 116

Physikochemische Eigenschaften

Schmelzpunkt: 267 °C · 267 °C (dec.)(lit.)
Siedepunkt: 254.24 °C · 254.24°C (rough estimate)
Dichte: 1.2281 · 1.2281 (rough estimate)
Brechungsindex: 1.55 · 1.5500 (estimate)
storage temp.: 2 · 2-8°C
Aggregatzustand: solid
InChI: 1S/C7H6N2.ClH/c8-4-1-7-2-5-9-6-3-7;/h2-3,5-6H,1H2;1H
InChIKey: UBYQSEXKPQZPCN-UHFFFAOYSA-N
SMILES: Cl[H].N#CCc1ccncc1
CAS Datenbank: 92333 · 92333-25-0(CAS DataBase Reference)

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 44 reports by companies from 4 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
ridadr: 2811
hs_code: 29333990
risk_code: 20/21/22-36/37/38
hazard_code: Xn
safety_code: 26-36-36/37/39
hazard_class: 6.1
packing_group: III
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

Anwendungen

Verwenden4-Pyridylacetonitrile hydrochloride is a pyridine derivative used in the preparation of inhibitors of Acyl CoA: cholesterol acyltransferase as well as bone morphogenetic protein (BMP) signaling inhibitors.