Product Name

  • Name

    4-(Methylphenyl)sulfonylacetonitrile

  • EINECS 227-173-7
  • CAS No. 5697-44-9
  • Article Data27
  • CAS DataBase
  • Density 1.24 g/cm3
  • Solubility
  • Melting Point 147-151 ºC
  • Formula C9H9 N O2 S
  • Boiling Point 400.9 °C at 760 mmHg
  • Molecular Weight 195.242
  • Flash Point 196.3 °C
  • Transport Information
  • Appearance off-white crystalline powder
  • Safety S36/37
  • Risk Codes R20/21/22   
  • Molecular Structure Molecular Structure of 5697-44-9 (4-(Methylphenyl)sulfonylacetonitrile)
  • Hazard Symbols
  • Synonyms Acetonitrile,(p-tolylsulfonyl)- (7CI,8CI); Acetonitrile, [(4-methylphenyl)sulfonyl]- (9CI);(4-Tolylsulfonyl)acetonitrile; (p-Tolylsulfonyl)acetonitrile;4-Methylbenzenesulfonylacetonitrile; 4-Tolylsulfoacetonitrile; Cyanomethylp-tolyl sulfone; NSC 125922; Tosylacetonitrile;[(4-Methylphenyl)sulfonyl]acetonitrile; p-Toluenesulfonylacetonitrile
  • PSA 66.31000
  • LogP 2.37308

4-(Methylphenyl)sulfonylacetonitrile Chemical Properties

Product Name: Tosylacetonitrile (CAS NO.5697-44-9)


Molecular Formula: C9H9NO2S
Molecular Weight: 195.24g/mol
Mol File: 5697-44-9.mol
EINECS: 227-173-7
Melting Point: 147-151 °C
Boiling point: 400.9 °C at 760 mmHg
Flash Point: 196.3 °C
Density: 1.24 g/cm3
Surface Tension: 46.5 dyne/cm
Enthalpy of Vaporization: 65.18 kJ/mol
Vapour Pressure: 1.23E-06 mmHg at 25°C
XLogP3-AA: 1.3
H-Bond Donor: 0
H-Bond Acceptor: 3
Structure Descriptors of Tosylacetonitrile (CAS NO.5697-44-9):
  IUPAC Name: 2-(4-methylphenyl)sulfonylacetonitrile
  Canonical SMILES: CC1=CC=C(C=C1)S(=O)(=O)CC#N
  InChI: InChI=1S/C9H9NO2S/c1-8-2-4-9(5-3-8)13(11,12)7-6-10/h2-5H,7H2,1H3 
InChIKey: BBNNLJMGPASZPD-UHFFFAOYSA-N 

4-(Methylphenyl)sulfonylacetonitrile Safety Profile

Safety Information of Tosylacetonitrile (CAS NO.5697-44-9):
Hazard Codes: XnHarmful,TToxic
Risk Statements: 20/21/22  
20:  Harmful by inhalation 
21:  Harmful in contact with skin 
22:  Harmful if swallowed 
Safety Statements: 36/37
36:  Wear suitable protective clothing  
37:  Wear suitable gloves 
RIDADR: 3276
Hazard Note: Toxic
HazardClass: 6.1
PackingGroup: III  

4-(Methylphenyl)sulfonylacetonitrile Specification

 Tosylacetonitrile , its CAS NO. is 5697-44-9, the synonym is EINECS 227-173-7 .  

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