2-Furonitril

2-Furonitrile

HCID 69245CAS 617-90-3

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Grundinformationen

Standard-SMILES: N#Cc1ccco1
InChIKey: YXDXXGXWFJCXEB-UHFFFAOYSA-N
Summenformel: C5H3NO
Durchschnittliche Molmasse: 93,08 g/mol
Monoisotopische Masse: 93,02146372

Namen und Bezeichner

Bevorzugter Name: 2-Furonitrile
IUPAC: furan-2-carbonitrile
Lokaler Name: 2-Furonitril
Englischer Name: 2-Furonitrile
Summenformel: C5H3NO
Molmasse: 93.08

Namen und Synonyme

2-Furonitrilefuran-2-carbonitrile2-Furancarbonitrile2-Furyl cyanide.alpha.-Furyl cyanideUNII-2LRK86H7222LRK86H722EINECS 210-537-4NSC-35567DTXSID40210707NSC 35567alpha-Furyl cyanide

Weitere Namen anzeigen

AKOS B0042552-CyanofuranePyromuconitrile2-Furonitrile,99%BUTTPARK 96\57-57

RefChem:87229DTXCID30133198210-537-4InChI=1/C5H3NO/c6-4-5-2-1-3-7-5/h1-3YXDXXGXWFJCXEB-UHFFFAOYSA-N617-90-32-CyanofuranMFCD00003223

Datenbank-Bezeichner

CAS: 617-90-3
PubChem CID: 69245
DTXSID: DTXSID40210707
UNII: 2LRK86H722
EC Number: 210-537-4
Nikkaji: J95.460H

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 1
Polarare Oberfläche (TPSA): 36,9 Å²
H-Brücken-Donoren: 0
H-Brücken-Akzeptoren: 2
Frei drehbare Bindungen: 0
Schwere Atome: 7
Formalladung: 0
Komplexität: 102

Experimentelle und physikochemische Eigenschaften

SpringerMaterials PropertiesChemical shift

LogP0.96

Physikochemische Eigenschaften

Schmelzpunkt: 147 · 147-148 °C
Siedepunkt: 146 · 146-148 °C(lit.)
Dichte: 1.064 g/mL · 1.064 g/mL at 25 °C(lit.)
Brechungsindex: 20 · n20/D 1.479(lit.)
Flammpunkt: 95 °F · 95 °F
storage temp.: 2 · Inert atmosphere,2-8°C
Aggregatzustand: Liquid
Wichte: 1.06 · 1.06
Farbe: Clear light yellow to light orange
Wasserlöslichkeit: Soluble in most common organic solvents. Slightly soluble in water.
BRN: 107033 · 107033
InChI: 1S/C5H3NO/c6-4-5-2-1-3-7-5/h1-3H
InChIKey: YXDXXGXWFJCXEB-UHFFFAOYSA-N
SMILES: N#Cc1ccco1
LogP: 0.96 · 0.960
CAS Datenbank: 617 · 617-90-3(CAS DataBase Reference)
NIST chemische Informationen: 2 · 2-Furancarbonitrile(617-90-3)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

Danger

H226 (100%): Flammable liquid and vapor [Warning Flammable liquids]

P210, P233, P240, P241, P242, P243, P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P303+P361+P353, P304+P340, P305+P354+P338, P317, P321, P330, P362+P364, P370+P378, P403+P235, 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 CategoriesFlam. Liq. 3 (100%)

Sicherheitsdaten

wgk: 3
ridadr: UN 1993 3/PG 3
hs_code: 29299090
risk_code: 10-20/21/22-41
hazard_code: Xn
hazard_note: Harmful
safety_code: 26-36/37/39-36/37-16
hazard_class: 6.1
packing_group: II
Speicherklasse: 3 - Flammable liquids
Hazard Classifications: Acute Tox. 4 DermalAcute Tox. 4 InhalationAcute Tox. 4 OralEye Dam. 1Flam. Liq. 3

Chemie und Industrie

Anwendungen · 1 Eintrag

Verwenden2-Furonitrile is used as a extractive distillation solvent and as a sweetening agent. It is also used as an intermediate in pharmaceutical and fine chemical synthesis. 2-Furonitrile was employed as substrate to investigate the substrate specificity of nitrilase from Rhodococcus rhodochrous Jl cell.