Cyanomethylenetributylphosphorane

HCID 4622928CAS 157141-27-0

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Grundinformationen

Standard-SMILES: CCCCP(=CC#N)(CCCC)CCCC
InChIKey: OZMLUMPWPFZWTP-UHFFFAOYSA-N
Summenformel: C14H28NP
Durchschnittliche Molmasse: 241,35 g/mol
Monoisotopische Masse: 241,19593653

Namen und Bezeichner

Bevorzugter Name: Cyanomethylenetributylphosphorane
IUPAC: 2-(tributyl-λ5-phosphanylidene)acetonitrile
Englischer Name: Cyanomethylenetributylphosphorane
Summenformel: C14H28NP
Molmasse: 241.35

Namen und Synonyme

157141-27-0CyanomethylenetributylphosphoraneDTXSID90404992RefChem:334883DTXCID60355846679-660-22-(Tributylphosphoranylidene)acetonitrile(Tributylphosphoranylidene)acetonitrileMFCD013211512-(tributyl-lambda5-phosphanylidene)acetonitrile2-tributylphosphoranylideneacetonitrileAcetonitrile, (tributylphosphoranylidene)-

Weitere Namen anzeigen

CMBPTsunoda Reagent2-(tributyl-l5-phosphanylidene)acetonitrileCyanomethyltributylphosphoraneCynoMethylenetributyl phosphorane

Acetonitrile, 2-(tributylphosphoranylidene)-cyanomethylenetribuylphosphorane(cyanomethylene)tributylphosphoranecyanomethylene tributyl phosphoranecyanomethylenetri-n-butylphosphoraneSY025792CS-0046100A50071

Datenbank-Bezeichner

CAS: 157141-27-0
PubChem CID: 4622928
DTXSID: DTXSID90404992
EC Number: 679-660-2
Nikkaji: J1.882.895B、J726.653G

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 2,9
Polarare Oberfläche (TPSA): 23,8 Å²
H-Brücken-Donoren: 0
H-Brücken-Akzeptoren: 1
Frei drehbare Bindungen: 9
Schwere Atome: 16
Formalladung: 0
Komplexität: 231

Physikochemische Eigenschaften

Siedepunkt: 339.1 · 339.1±25.0 °C(Predicted)
Dichte: 0.921 g/mL · 0.921 g/mL at 25 °C
Brechungsindex: 20 · n20/D1.500(lit.)
Flammpunkt: 7 °C · 7 °C
storage temp.: 2 · 2-8°C
Aggregatzustand: clear liquid
Farbe: Yellow to Amber to Dark purple
InChI: InChI=1S/C14H28NP/c1-4-7-11-16(14-10-15,12-8-5-2)13-9-6-3/h14H,4-9,11-13H2,1-3H3
InChIKey: OZMLUMPWPFZWTP-UHFFFAOYSA-N
SMILES: C(#N)C=P(CCCC)(CCCC)CCCC

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

Danger

H301+H311 (20%): Toxic if swallowed or in contact with skin [Danger Acute toxicity, oral; acute toxicity, dermal]

P260, P261, P262, P264, P264+P265, P270, P271, P272, P280, P284, P301+P316, P301+P317, P302+P352, P304+P340, P305+P351+P338, P316, P317, P319, P320, P321, P330, P332+P317, P333+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 5 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Gefahrenhinweise

Hazard Classes and CategoriesAcute Tox. 3 (40%)

Sicherheitsdaten

wgk: 3
ridadr: 3275
hs_code: 2931499090
risk_code: 10-23/24/25-67-65-48/20-38-11-63
hazard_code: F,Xn
safety_code: 16-26-36/37/39-62-36/37
hazard_class: 3
Speicherklasse: 10 - Combustible liquids

Chemie und Industrie

Anwendungen · 1 Eintrag

Verwenden(Tributylphosphoranylidene)acetonitrile can be utilized as a reagent in the: Stereoselective synthesis of skytanthine and other O- and N-containing heterocycles by Mitsunobu intramolecular cycloalkylation.Wittig olefination of esters, lactones, N-Boc lactam, and cyclic imide to corresponding Wittig products.