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Hexanoic acid, 2-chloro-, ethyl ester

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  • Name Hexanoic acid, 2-chloro-, ethyl ester
  • EINECS285-834-5
  • CAS No. 85153-52-2
  • Density1.016 g/cm3
  • PSA26.30000
  • LogP2.34710
  • SolubilityN/A
  • Melting PointN/A
  • FormulaC8H15ClO2
  • Boiling Point201.6 °C at 760 mmHg
  • Molecular Weight178.659
  • Flash Point87 °C
  • Transport InformationN/A
  • AppearanceN/A
  • Safety
  • Risk CodesN/A
  • Molecular Structure
    Molecular Structure of 85153-52-2 (ethyl 2-chlorohexanoate)
  • Hazard SymbolsN/A
  • SynonymsN/A

Hexanoic acid, 2-chloro-, ethyl ester Specification

The Hexanoic acid, 2-chloro-, ethyl ester, with the CAS registry number 85153-52-2, is also known as 2-Chlorohexanoic acid ethyl ester. Its EINECS registry number is 285-834-5. This chemical's molecular formula is C8H15ClO2 and molecular weight is 178.6565. What's more, both its IUPAC name and systematic name are the same which is called Ethyl 2-chlorohexanoate.

Physical properties about Hexanoic acid, 2-chloro-, ethyl ester are: (1)ACD/LogP: 2.88; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.88; (4)ACD/LogD (pH 7.4): 2.88; (5)ACD/BCF (pH 5.5): 91.13; (6)ACD/BCF (pH 7.4): 91.13; (7)ACD/KOC (pH 5.5): 879.71; (8)ACD/KOC (pH 7.4): 879.71; (9)#H bond acceptors: 2; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 6; (12)Polar Surface Area: 26.3 Å2; (13)Index of Refraction: 1.432; (14)Molar Refractivity: 45.69 cm3; (15)Molar Volume: 175.8 cm3; (16)Polarizability: 18.11×10-24 cm3; (17)Surface Tension: 29.8 dyne/cm; (18)Density: 1.016 g/cm3; (19)Flash Point: 87 °C; (20)Enthalpy of Vaporization: 43.78 kJ/mol; (21)Boiling Point: 201.6 °C at 760 mmHg; (22)Vapour Pressure: 0.306 mmHg at 25 °C.

You can still convert the following datas into molecular structure:
(1)SMILES: ClC(C(=O)OCC)CCCC
(2)InChI: InChI=1/C8H15ClO2/c1-3-5-6-7(9)8(10)11-4-2/h7H,3-6H2,1-2H3
(3)InChIKey: XNHUSSQEMIESJC-UHFFFAOYAB

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