4-Ethynylbenzonitrile

HCID 4547245CAS 3032-92-6

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Grundinformationen

Standard-SMILES: C#Cc1ccc(C#N)cc1
InChIKey: LAGNMUUUMQJXBF-UHFFFAOYSA-N
Summenformel: C9H5N
Durchschnittliche Molmasse: 127,14 g/mol
Monoisotopische Masse: 127,04219916

Namen und Bezeichner

Bevorzugter Name: 4-Ethynylbenzonitrile
IUPAC: 4-ethynylbenzonitrile
Englischer Name: 4-Ethynylbenzonitrile
Summenformel: C9H5N
Molmasse: 127.14

Namen und Synonyme

4-Ethynylbenzonitrile3032-92-6DTXSID20404122RefChem:292707DTXCID20354976628-502-0Benzonitrile, 4-ethynyl-4-Cyanophenylacetylene4-Ethynylbenzonitrile 97MFCD049740584-Ethynyl-Bezonitrile4-cyano phenylacetylene

Weitere Namen anzeigen

4-Ethynylbenzonitrile 97%(4-Cyanophenyl)ethyne1-Cyano-4-ethynylbenzeneBenzonitrile, 4-ethynyl- (9CI)

SCHEMBL853731AKOS015836148CS-W007419AC-18651SY021679EN300-110379Z10692026744-ETHYNYLBENZONITRILE97

Datenbank-Bezeichner

CAS: 3032-92-6
PubChem CID: 4547245
DTXSID: DTXSID20404122
EC Number: 628-502-0
Nikkaji: J839.559D

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 1,9
Polarare Oberfläche (TPSA): 23,8 Å²
H-Brücken-Donoren: 0
H-Brücken-Akzeptoren: 1
Frei drehbare Bindungen: 1
Schwere Atome: 10
Formalladung: 0
Komplexität: 191

Physikochemische Eigenschaften

Schmelzpunkt: 156 · 156-160 °C(lit.)
Siedepunkt: 230.2 · 230.2±23.0 °C(Predicted)
Dichte: 1.037 g/mL · 1.037 g/mL at 25 °C(lit.)
Flammpunkt: 110 °C · >110 °C
storage temp.: Keep in dark place,Sealed in dry,Room Temperature
Aggregatzustand: Solid
Farbe: Pale yellow
Wasserlöslichkeit: Slightly soluble in water.
InChI: 1S/C9H5N/c1-2-8-3-5-9(7-10)6-4-8/h1,3-6H
InChIKey: LAGNMUUUMQJXBF-UHFFFAOYSA-N
SMILES: C#Cc1ccc(cc1)C#N

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, 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 CategoriesSkin Irrit. 2 (100%)

Sicherheitsdaten

wgk: 3
hs_code: 2926907090
risk_code: 36/37/38-20/21/22
hazard_code: Xi,Xn
safety_code: 26-36
Speicherklasse: 11 - Combustible Solids
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2STOT SE 3

Chemie und Industrie

Anwendungen · 1 Eintrag

Verwenden4-Ethynylbenzonitrile is used as a synthetic fragment and as a test compound for cross-coupling reactions. It is used in the study of hydrogen bond formation in multifunctional molecules due to the presence of four hydrogen bonding sites. It is also involved in the preparation of 4-[(trimethylsilyl)ethynyl]benzonitrile.