Product Name

  • Name

    N-(BUTYLTHIO)ACETONITRILE

  • EINECS
  • CAS No. 71037-08-6
  • Article Data2
  • CAS DataBase
  • Density 0.957 g/cm3
  • Solubility
  • Melting Point
  • Formula C6H11NS
  • Boiling Point 203.9 °C at 760 mmHg
  • Molecular Weight 129.2232
  • Flash Point 77.1 °C
  • Transport Information
  • Appearance
  • Safety
  • Risk Codes R20/21/22
  • Molecular Structure Molecular Structure of 71037-08-6 (N-(BUTYLTHIO)ACETONITRILE)
  • Hazard Symbols R20/21/22:Harmful by inhalation, in contact with skin and if swallowed.;
  • Synonyms Acetonitrile,(butylthio)- (9CI);(Butylthio)acetonitrile;1-Butyl cyanomethyl sulfide;
  • PSA 49.09000
  • LogP 2.04328

Acetonitrile,2-(butylthio)- Specification

The Acetonitrile,2-(butylthio)-, with the CAS registry number 71037-08-6, is also known as ZINC05225969. This chemical's molecular formula is C6H11NS and molecular weight is 129.22324. Its IUPAC name is called 2-butylsulfanylacetonitrile. The product should be sealed and stored in cool and dry place. What's more, it should be protected from strong oxides.

Physical properties of Acetonitrile,2-(butylthio)-: (1)ACD/LogP: 1.79; (2)ACD/LogD (pH 5.5): 1.79; (3)ACD/LogD (pH 7.4): 1.79; (4)ACD/BCF (pH 5.5): 13.56; (5)ACD/BCF (pH 7.4): 13.56; (6)ACD/KOC (pH 5.5): 224.92; (7)ACD/KOC (pH 7.4): 224.92; (8)#H bond acceptors: 1; (9)#Freely Rotating Bonds: 4; (10)Index of Refraction: 1.471; (11)Molar Refractivity: 37.75 cm3; (12)Molar Volume: 134.9 cm3; (13)Surface Tension: 35.7 dyne/cm; (14)Density: 0.957 g/cm3; (15)Flash Point: 77.1 °C; (16)Enthalpy of Vaporization: 44.01 kJ/mol; (17)Boiling Point: 203.9 °C at 760 mmHg; (18)Vapour Pressure: 0.271 mmHg at 25°C.

Preparation of Acetonitrile,2-(butylthio)-: this chemical can be prepared by chloroacetonitrile and butane-1-thiol. This reaction will need solvent acetonitrile at ambient temperature. The yield is about 81%.

Acetonitrile,2-(butylthio)- can be prepared by chloroacetonitrile and butane-1-thiol

You can still convert the following datas into molecular structure:
(1)Canonical SMILES: CCCCSCC#N
(2)InChI: InChI=1S/C6H11NS/c1-2-3-5-8-6-4-7/h2-3,5-6H2,1H3
(3)InChIKey: LRMUBLYDYGZCDR-UHFFFAOYSA-N

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