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Hexyl 2,2,2-trichloroacetate

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  • Name Hexyl 2,2,2-trichloroacetate
  • EINECSN/A
  • CAS No. 37587-86-3
  • Density1.248 g/cm3
  • PSA26.30000
  • LogP3.48010
  • SolubilityN/A
  • Melting PointN/A
  • FormulaC8H13Cl3O2
  • Boiling Point236.9 °C at 760 mmHg
  • Molecular Weight247.54662
  • Flash Point81.3 °C
  • Transport InformationN/A
  • AppearanceN/A
  • Safety
  • Risk CodesN/A
  • Molecular Structure
    Molecular Structure of 37587-86-3 (TRICHLOROACETIC ACID HEXYL ESTER(C6))
  • Hazard SymbolsN/A
  • SynonymsN/A

Hexyl 2,2,2-trichloroacetate Specification

The Hexyl 2,2,2-trichloroacetate is an organic compound with the formula C8H13Cl3O2. The IUPAC name of this chemical is hexyl 2,2,2-trichloroacetate. With the CAS registry number 37587-86-3, it is also named as Trichloroacetic acid, hexyl ester.

Physical properties about Hexyl 2,2,2-trichloroacetate are: (1)ACD/LogP: 4.77; (2)#H bond acceptors: 2; (3)#Freely Rotating Bonds: 6; (4)Polar Surface Area: 26.3 Å2; (5)Index of Refraction: 1.47; (6)Molar Refractivity: 55.39 cm3; (7)Molar Volume: 198.2 cm3; (8)Polarizability: 21.96×10-24cm3; (9)Surface Tension: 35.9 dyne/cm; (10)Density: 1.248 g/cm3; (11)Flash Point: 81.3 °C; (12)Enthalpy of Vaporization: 47.37 kJ/mol; (13)Boiling Point: 236.9 °C at 760 mmHg; (14)Vapour Pressure: 0.0462 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: ClC(Cl)(Cl)C(=O)OCCCCCC
(2)InChI: InChI=1/C8H13Cl3O2/c1-2-3-4-5-6-13-7(12)8(9,10)11/h2-6H2,1H3
(3)InChIKey: UJGLOWVVUOBEJU-UHFFFAOYAV
(4)Std. InChI: InChI=1S/C8H13Cl3O2/c1-2-3-4-5-6-13-7(12)8(9,10)11/h2-6H2,1H3
(5)Std. InChIKey: UJGLOWVVUOBEJU-UHFFFAOYSA-N

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