Product Name

  • Name

    S-(3-chloro-2-methyl-3-oxopropyl) ethanethioate

  • EINECS 265-242-3
  • CAS No. 64805-64-7
  • Article Data6
  • CAS DataBase
  • Density 1.224 g/cm3
  • Solubility
  • Melting Point
  • Formula C6H9ClO2S
  • Boiling Point 229.1 °C at 760 mmHg
  • Molecular Weight 180.655
  • Flash Point 92.3 °C
  • Transport Information
  • Appearance
  • Safety
  • Risk Codes
  • Molecular Structure Molecular Structure of 64805-64-7 (S-(3-chloro-2-methyl-3-oxopropyl) ethanethioate)
  • Hazard Symbols
  • Synonyms 3-(Acetylthio)-2-methylpropanoylchloride;3-Acetylthio-2-methylpropionyl chloride;DL-3-Acetylthio-2-methylpropanoylchloride;
  • PSA 59.44000
  • LogP 1.66760

Ethanethioic acid,S-(3-chloro-2-methyl-3-oxopropyl) ester Specification

The Ethanethioic acid,S-(3-chloro-2-methyl-3-oxopropyl) ester, with the CAS registry number 64805-64-7, is also known as 2-Methyl-3-(acetylthio)propionyl chloride. Its EINECS registry number is 265-242-3. This chemical's molecular formula is C6H9ClO2S and molecular weight is 180.65246. Its IUPAC name is called S-(3-chloro-2-methyl-3-oxopropyl) ethanethioate.

Physical properties of Ethanethioic acid,S-(3-chloro-2-methyl-3-oxopropyl) ester: (1)ACD/LogP: 1.62; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.62; (4)ACD/LogD (pH 7.4): 1.62; (5)ACD/BCF (pH 5.5): 10.05; (6)ACD/BCF (pH 7.4): 10.05; (7)ACD/KOC (pH 5.5): 181.59; (8)ACD/KOC (pH 7.4): 181.59; (9)#H bond acceptors: 2; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 4; (12)Index of Refraction: 1.49; (13)Molar Refractivity: 42.71 cm3; (14)Molar Volume: 147.5 cm3; (15)Surface Tension: 38.4 dyne/cm; (16)Density: 1.224 g/cm3; (17)Flash Point: 92.3 °C; (18)Enthalpy of Vaporization: 46.57 kJ/mol; (19)Boiling Point: 229.1 °C at 760 mmHg; (20)Vapour Pressure: 0.0709 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)Canonical SMILES: CC(CSC(=O)C)C(=O)Cl
(2)InChI: InChI=1S/C6H9ClO2S/c1-4(6(7)9)3-10-5(2)8/h4H,3H2,1-2H3
(3)InChIKey: LUDPWTHDXSOXDX-UHFFFAOYSA-N

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