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Benzenepropanoic acid,2,6-dichloro-β-oxo-,ethyl ester

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Name

Benzenepropanoic acid,2,6-dichloro-β-oxo-,ethyl ester

EINECS N/A
CAS No. 72835-87-1 Density 1.319 g/cm3
PSA 43.37000 LogP 3.12930
Solubility N/A Melting Point N/A
Formula C11H10Cl2O3 Boiling Point 290.6 °C at 760 mmHg
Molecular Weight 261.1 Flash Point 109.7 °C
Transport Information N/A Appearance N/A
Safety Risk Codes N/A
Molecular Structure Molecular Structure of 72835-87-1 (ETHYL 3-(2,6-DICHLOROPHENYL)-3-OXOPROPANOATE) Hazard Symbols N/A
Synonyms

Ethyl2,6-dichlorobenzoylacetate;ethyl 3-(2,6-dichlorophenyl)-3-oxopropanoate;

Article Data 2

Benzenepropanoic acid,2,6-dichloro-β-oxo-,ethyl ester Specification

The Benzenepropanoic acid,2,6-dichloro-β-oxo-,ethyl ester, with the CAS registry number 72835-87-1, is also known as Ethyl2,6-dichlorobenzoylacetate. This chemical's molecular formula is C11H10Cl2O3 and molecular weight is 261.1. What's more, its systematic name is ethyl 3-(2,6-dichlorophenyl)-3-oxopropanoate.

Physical properties of Benzenepropanoic acid,2,6-dichloro-β-oxo-,ethyl ester are: (1)ACD/LogP: 2.73; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.73; (4)ACD/LogD (pH 7.4): 2.73; (5)ACD/BCF (pH 5.5): 70.31; (6)ACD/BCF (pH 7.4): 70.07; (7)ACD/KOC (pH 5.5): 730.67; (8)ACD/KOC (pH 7.4): 728.13; (9)#H bond acceptors: 3; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 5; (12)Polar Surface Area: 43.37 Å2; (13)Index of Refraction: 1.536; (14)Molar Refractivity: 61.74 cm3; (15)Molar Volume: 197.8 cm3; (16)Polarizability: 24.47×10-24 cm3; (17)Surface Tension: 43.5 dyne/cm; (18)Density: 1.319 g/cm3; (19)Flash Point: 109.7 °C; (20)Enthalpy of Vaporization: 53 kJ/mol; (21)Boiling Point: 290.6 °C at 760 mmHg; (22)Vapour Pressure: 0.00205 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)Canonical SMILES: O=C(CC(=O)OCC)c1c(Cl)cccc1Cl
(2)InChI: InChI=1/C11H10Cl2O3/c1-2-16-10(15)6-9(14)11-7(12)4-3-5-8(11)13/h3-5H,2,6H2,1H3
(3)InChIKey: GJUHMKHPXHMWQI-UHFFFAOYAP

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