(Phenylthio)acetonitril

(Phenylthio)acetonitrile

HCID 78891CAS 5219-61-4

Teilstruktursuche Ähnliche Strukturen suchen

Grundinformationen

Standard-SMILES: N#CCSc1ccccc1
InChIKey: QMJWPWCKRKHUNY-UHFFFAOYSA-N
Summenformel: C8H7NS
Durchschnittliche Molmasse: 149,21 g/mol
Monoisotopische Masse: 149,02992022

Namen und Bezeichner

Bevorzugter Name: (Phenylthio)acetonitrile
IUPAC: 2-phenylsulfanylacetonitrile
Lokaler Name: (Phenylthio)acetonitril
Englischer Name: Phenylthioacetonitrile
Summenformel: C8H7NS
Molmasse: 149.21

Namen und Synonyme

(Phenylthio)acetonitrile2-(Phenylthio)acetonitrilePHENYLTHIOACETONITRILEAcetonitrile, (phenylthio)-QYR5862VFADTXSID10200216RefChem:70204DTXCID10122707226-013-3QMJWPWCKRKHUNY-UHFFFAOYSA-N5219-61-42-phenylsulfanylacetonitrile

Weitere Namen anzeigen

2-(Phenylthio)cyanomethylphenylsulfide(phenylthio)-acetonitrilPhenylthioacetonitrile,98%(Phenylthio)acetonitrile>Phenyl(cyanomethyl) sulfidePhenylsulfanyl-acetonitrile

PhenylmercaptoacetonitrileCyanomethyl phenyl sulfide2-(phenylsulfanyl)acetonitrileMFCD00019831(phenylsulfanyl)acetonitrileSCHEMBL1931888AKOS000216531EN300-85814

Datenbank-Bezeichner

CAS: 5219-61-4
PubChem CID: 78891
DTXSID: DTXSID10200216
UNII: QYR5862VFA
EC Number: 226-013-3
Nikkaji: J265.540C

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 2,7
Polarare Oberfläche (TPSA): 49,1 Å²
H-Brücken-Donoren: 0
H-Brücken-Akzeptoren: 2
Frei drehbare Bindungen: 2
Schwere Atome: 10
Formalladung: 0
Komplexität: 129

Experimentelle und physikochemische Eigenschaften

SpringerMaterials PropertiesChemical shift

Physikochemische Eigenschaften

Siedepunkt: 146 · 146-147 °C14 mm Hg(lit.)
Dichte: 1.142 g/mL · 1.142 g/mL at 25 °C(lit.)
Brechungsindex: 20 · n20/D 1.583(lit.)
Flammpunkt: 146 · 146-147°C/14mm
storage temp.: 2 · 2-8°C, stored under nitrogen
Aggregatzustand: clear liquid
Farbe: Colorless to Yellow to Green
Wasserlöslichkeit: Not miscible or difficult to mix in water.
BRN: 2042078 · 2042078
CAS Datenbank: 5219 · 5219-61-4(CAS DataBase Reference)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

Warning

H302 (97.8%): Harmful if swallowed [Warning Acute toxicity, oral]

P264, P270, P301+P317, P330, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 45 reports by companies from 4 notifications to the ECHA C&L Inventory.

Gefahrenhinweise

Regulatory InformationAcetonitrile, (phenylthio)-: Does not have an individual approval but may be used under an appropriate group standard

Hazard Classes and CategoriesAcute Tox. 4 (97.8%)

Sicherheitsdaten

F: 13
wgk: 3
ridadr: 3276
hs_code: 29309099
RTECS-Nr.: AM1900000
risk_code: 22
hazard_code: Xn,T
safety_code: 23-24/25
hazard_class: 6.1
packing_group: III

Chemie und Industrie

Anwendungen · 1 Eintrag

VerwendenApplications include, electron-deficient aromatics undergo vicarious nucleophilic substitution (VNS) reactions with the anion. Thus the molecule is equivalent to an acetonitrile anion synthon with thiophenate as the leaving group. For example, in the presence of solid NaOH in DMSO, nitrobenzene gives predominantly 4-nitrophenylacetonitrile, along with some of the 2-isomer.