Acetonitrile, 2-(((4-methylphenyl)sulfonyl)oxy)-

HCID 84525

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Basic information

CAS: 14562-04-0
Standard SMILES: Cc1ccc(S(=O)(=O)OCC#N)cc1
InChIKey: PFXOLUYGXYEFOR-UHFFFAOYSA-N
Molecular formula: C9H9NO3S
Average molar mass: 211.24 g/mol
Monoisotopic mass: 211.03031415

Names & identifiers

Preferred name: Acetonitrile, 2-(((4-methylphenyl)sulfonyl)oxy)-
IUPAC: cyanomethyl 4-methylbenzenesulfonate
English name: Cyanomethyl p-toluenesulfonate
Molecular formula: C9H9NO3S
Molecular weight: 211.24

Names & synonyms

Cyanomethyl p-toluenesulfonate(Tosyloxy)acetonitrileAcetonitrile, 2-[[(4-methylphenyl)sulfonyl]oxy]-Acetonitrile, [[(4-methylphenyl)sulfonyl]oxy]-EINECS 238-604-3Acetonitrile, (((4-methylphenyl)sulfonyl)oxy)-Acetonitrile, 2-(((4-methylphenyl)sulfonyl)oxy)-RefChem:552407238-604-314562-04-0cyanomethyl 4-methylbenzenesulfonateMFCD00019827

Show more names

CyanomethylP-Toluenesulfonate[[(4-Methylphenyl)sulfonyl]oxy]acetonitrile4-methylbenzenesulfonic acid cyanomethyl ester

tosyloxyacetonitrilecyanomethyl p-toluenesulphonateSCHEMBL890871DTXSID4065785cyanomethyl4-methylbenzenesulfonateAKOS004903201Cyanomethyl 4-methylbenzene-1-sulfonateAS-10201

Database identifiers

CAS: 14562-04-0
PubChem CID: 84525
DTXSID: DTXSID4065785
EC Number: 238-604-3
Nikkaji: J241.310H

Properties

Computed structural properties

XLogP: 1.4
Topological polar surface area: 75.5 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 4
Rotatable bonds: 3
Heavy atoms: 14
Formal charge: 0
Complexity: 314

Physicochemical properties

Melting point: 47 °C · 47 °C
Boiling point: 393.6 · 393.6±17.0 °C(Predicted)
Density: 1.29 · 1.290±0.06 g/cm3(Predicted)
storage temp.: 2 · 2-8°C
Appearance: Off-white to light yellow Solid
EPA Substance Registry System: Acetonitrile, [[(4-methylphenyl)sulfonyl]oxy]- (14562-04-0)
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 302 · H302-H315-H319-H335
Precautionary statements: 261 · P261-P305+P351+P338
TSCA: TSCA listed