(Triphenylphosphoranylidene)acetonitrile

HCID 85524CAS 16640-68-9

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Grundinformationen

Standard-SMILES: N#CC=P(c1ccccc1)(c1ccccc1)c1ccccc1
InChIKey: APISVOVOJVZIBA-UHFFFAOYSA-N
Summenformel: C20H16NP
Durchschnittliche Molmasse: 301,3 g/mol
Monoisotopische Masse: 301,10203614

Namen und Bezeichner

Bevorzugter Name: (Triphenylphosphoranylidene)acetonitrile
IUPAC: 2-(triphenyl-λ5-phosphanylidene)acetonitrile
Englischer Name: (Triphenylphosphoranylidene)acetonitrile
Summenformel: C20H16NP
Molmasse: 301.32

Namen und Synonyme

(Triphenylphosphoranylidene)acetonitrileEINECS 240-689-7DTXSID60168099NSC 135204RefChem:408578DTXCID0090590240-689-716640-68-92-(Triphenylphosphoranylidene)acetonitrile(Cyanomethylene)triphenylphosphoraneC20H16NP2-(triphenyl-lambda5-phosphanylidene)acetonitrile

Weitere Namen anzeigen

2-(triphenyl-l5-phosphanylidene)acetonitrile(Triphenylphosphine)carbonitrile(triphenylphosphine) acetonitrileTriphenyl(cyanomethylene)phosphoraneTriphenylphosphoranylidenacetonitrile

Acetonitrile, 2-(triphenylphosphoranylidene)-Acetonitrile, (triphenylphosphoranylidene)-MFCD00567633(Cyanomethyl)triphenylphosphonium-Cyanomethylene triphenylphosphorane(Triphenylphosphoranyl)acetonitrileCyanomethyltriphenylphosphonium ylideNSC-135204

Datenbank-Bezeichner

CAS: 16640-68-9
PubChem CID: 85524
DTXSID: DTXSID60168099
UNII: AP7LR5WB3X
EC Number: 240-689-7
Nikkaji: J1.700.350J、J82.530A

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 3,8
Polarare Oberfläche (TPSA): 23,8 Å²
H-Brücken-Donoren: 0
H-Brücken-Akzeptoren: 1
Frei drehbare Bindungen: 3
Schwere Atome: 22
Formalladung: 0
Komplexität: 387

Physikochemische Eigenschaften

Schmelzpunkt: 189 · 189-195 °C (lit.)
Siedepunkt: 465.3 · 465.3±28.0 °C(Predicted)
Dichte: 1.16 · 1.16±0.1 g/cm3(Predicted)
Flammpunkt: 110 °C · >110°C
storage temp.: Keep in dark place,Sealed in dry,Room Temperature
Aggregatzustand: powder to crystal
Farbe: White to Orange to Green
InChI: InChI=1S/C20H16NP/c21-16-17-22(18-10-4-1-5-11-18,19-12-6-2-7-13-19)20-14-8-3-9-15-20/h1-15,17H
InChIKey: APISVOVOJVZIBA-UHFFFAOYSA-N
SMILES: C(#N)C=P(C1=CC=CC=C1)(C1=CC=CC=C1)C1=CC=CC=C1

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 43 reports by companies from 6 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
ridadr: UN 2811 6.1/PG III
hs_code: 29319090
risk_code: 36/37/38
hazard_code: Xi
hazard_note: Irritant
safety_code: 26-36
hazard_class: 6.1
packing_group: III
Speicherklasse: 11 - Combustible Solids
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2STOT SE 3

Chemie und Industrie

Anwendungen

Verwenden(Triphenylphosphoranylidene)acetonitrile is a reactant in the synthesis of largazole analogues which displays potent cell growth inhibition and cytotoxicity. As well, is used in the synthesis of monoterpene derivatives against leukemia.