2-(4-(Methylsulfonyl)phenyl)acetonitrile

HCID 2760950

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Grundinformationen

CAS: 25025-07-4
Standard-SMILES: CS(=O)(=O)c1ccc(CC#N)cc1
InChIKey: SFWFEBXQACRQMF-UHFFFAOYSA-N
Summenformel: C9H9NO2S
Durchschnittliche Molmasse: 195,24 g/mol
Monoisotopische Masse: 195,0353997

Namen und Bezeichner

Bevorzugter Name: 2-(4-(Methylsulfonyl)phenyl)acetonitrile
IUPAC: 2-(4-methylsulfonylphenyl)acetonitrile
Englischer Name: 4-(METHYLSULFONYL)PHENYLACETONITRILE
Summenformel: C9H9NO2S
Molmasse: 195.24

Namen und Synonyme

2-(4-(Methylsulfonyl)phenyl)acetonitrile2-[4-(Methylsulfonyl)phenyl]acetonitrileRefChem:456537674-303-725025-07-44-(Methylsulfonyl) phenylacetonitrile2-(4-methylsulfonylphenyl)acetonitrileBenzeneacetonitrile, 4-(methylsulfonyl)-2-(4-methanesulfonylphenyl)acetonitrile4-(methylsulphonyl)phenylacetonitrileMFCD00079775Benzeneacetonitrile,4-(methylsulfonyl)-

Weitere Namen anzeigen

4-(Methylsulphonyl)benzyl cyanide(4-methanesulfonyl-phenyl)-acetonitrileEtoricoxib impurity 15/4-(Methylsulphonyl)phenylacetonitrile4-(Methylsulphonyl)benzyl cyanide, 4-(Cyanomethyl)phenyl methyl sulphone

4-(Methylsulfonyl)benzeneacetonitrile4-(methylsulfonyl)phenylacetonitrileEtoricoxib Impurity 101SCHEMBL624611DTXSID50375432SFWFEBXQACRQMF-UHFFFAOYSA-NALBB-037879SBB091893

Datenbank-Bezeichner

CAS: 25025-07-4
PubChem CID: 2760950
DTXSID: DTXSID50375432
EC Number: 674-303-7

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 1,1
Polarare Oberfläche (TPSA): 66,3 Å²
H-Brücken-Donoren: 0
H-Brücken-Akzeptoren: 3
Frei drehbare Bindungen: 2
Schwere Atome: 13
Formalladung: 0
Komplexität: 298

Physikochemische Eigenschaften

Schmelzpunkt: 124 °C · 124 °C
Siedepunkt: 405.3 · 405.3±37.0 °C(Predicted)
Dichte: 1.24 · 1.240±0.06 g/cm3(Predicted)
storage temp.: Store at room temperature
Aggregatzustand: solid
Farbe: Off-white

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 5 Einträge

Warning

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]；H312 (100%): Harmful in contact with skin [Warning Acute toxicity, dermal]；H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H332 (100%): Harmful if inhaled [Warning Acute toxicity, inhalation]；H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 2 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.