Mesylacetonitril

(Methylsulfonyl)acetonitrile

HCID 75283CAS 2274-42-2

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Grundinformationen

Standard-SMILES: CS(=O)(=O)CC#N
InChIKey: FOTRKCAZUSJCQD-UHFFFAOYSA-N
Summenformel: C3H5NO2S
Durchschnittliche Molmasse: 119,14 g/mol
Monoisotopische Masse: 119,0040994

Überblick

(methylsulfonyl)acetonitrile is an aliphatic nitrile.

Namen und Bezeichner

Bevorzugter Name: (Methylsulfonyl)acetonitrile
IUPAC: 2-methylsulfonylacetonitrile
Lokaler Name: Mesylacetonitril
Englischer Name: Methylsulfonylacetonitrile
Summenformel: C3H5NO2S
Molmasse: 119.14

Namen und Synonyme

2274-42-2Methylsulfonylacetonitrile2-(Methylsulfonyl)acetonitrile(methylsulfonyl)acetonitrileMesylacetonitrile2-methylsulfonylacetonitrileACETONITRILE, 2-(METHYLSULFONYL)-H5U7X5ZYL7EINECS 218-888-5NSC-207832CHEBI:32444DTXSID40177280

Weitere Namen anzeigen

2-mesylacetonitrileMethylsufonylacetonitrileCYANOMETHYLSULFONYLMETHANECyanomethyl methyl sulphoneMethylsulphonylacetonitrile

NSC 207832RefChem:70152DTXCID1099771218-888-5FOTRKCAZUSJCQD-UHFFFAOYSA-NInChI=1/C3H5NO2S/c1-7(5,6)3-2-4/h3H2,1H2-methanesulfonylacetonitrileMethanesulfonylacetonitrile

Datenbank-Bezeichner

CAS: 2274-42-2
PubChem CID: 75283
DTXSID: DTXSID40177280
ChEMBL: CHEMBL4468738
ChEBI: CHEBI:32444
UNII: H5U7X5ZYL7
EC Number: 218-888-5
Nikkaji: J208.707C

Eigenschaften

Berechnete Struktureigenschaften

XLogP: -1,4
Polarare Oberfläche (TPSA): 66,3 Å²
H-Brücken-Donoren: 0
H-Brücken-Akzeptoren: 3
Frei drehbare Bindungen: 1
Schwere Atome: 7
Formalladung: 0
Komplexität: 177

Experimentelle und physikochemische Eigenschaften

LogP-1.42

Physikochemische Eigenschaften

Schmelzpunkt: 81 · 81-84 °C(lit.)
Siedepunkt: 360.6 · 360.6±25.0 °C(Predicted)
Dichte: 1.288 · 1.288±0.06 g/cm3(Predicted)
storage temp.: Keep in dark place,Sealed in dry,Room Temperature
Aggregatzustand: Powder or Crystalline Powder
Farbe: White to off-white
Wasserlöslichkeit: Slightly soluble in water.
BRN: 969929 · 969929
InChI: InChI=1S/C3H5NO2S/c1-7(5,6)3-2-4/h3H2,1H3
InChIKey: FOTRKCAZUSJCQD-UHFFFAOYSA-N
SMILES: C(#N)CS(C)(=O)=O
CAS Datenbank: 2274 · 2274-42-2(CAS DataBase Reference)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

Warning

H302 (93.9%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P270, P271, P280, P301+P317, P302+P352, P304+P340, P317, P321, P330, P362+P364, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 49 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Gefahrenhinweise

Hazard Classes and CategoriesAcute Tox. 4 (93.9%)

Sicherheitsdaten

wgk: 3
ridadr: UN 3439 6.1/PG 3
hs_code: 2926907090
risk_code: 20/21/22
hazard_code: Xn,T
safety_code: 22-26-36
hazard_class: 6.1
packing_group: III
Speicherklasse: 6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects
Hazard Classifications: Acute Tox. 4 DermalAcute Tox. 4 InhalationAcute Tox. 4 Oral

Chemie und Industrie

Anwendungen

VerwendenMethylsulfonylacetonitrile is used in preparation of substituted pyrimidinylamino isoquinoline and naphthyridine compounds as inhibitors of mutant forms of EGFR.