CAS No.101987-86-4,Benzenepropanoic acid,3-chloro-2,4,5-trifluoro-b-oxo-, ethyl ester Suppliers

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Basic Information

Molecular Structure:
CAS No.:	101987-86-4
Name:	Benzenepropanoic acid,3-chloro-2,4,5-trifluoro-b-oxo-, ethyl ester

Formula:	C₁₁H₈ClF₃O₃
Molecular Weight:	280.63
Synonyms:	Ethyl2-(3-chloro-2,4,5-trifluorobenzoyl)acetate;Ethyl3-chloro-2,4,5-trifluorobenzoylacetate;
EINECS:	1806241-263-5
Density:	1.413 g/cm³
Melting Point:	80-83 °C
Boiling Point:	325.25 °C at 760 mmHg
Flash Point:	129.961 °C
Solubility:
Appearance:
Hazard Symbols:
Risk Codes:
Safety:
Transport Information:
PSA:	43.37000
LogP:	2.89320

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Specification

The systematic name of Ethyl 3-chloro-2,4,5-trifluorobenzoylacetate is ethyl 3-(3-chloro-2,4,5-trifluorophenyl)-3-oxopropanoate. With the CAS registry number 101987-86-4, it is also named as Ethyl 2-(3-chloro-2,4,5-trifluorobenzoyl)acetate. In addition, its molecular formula is C₁₁H₈ClF₃O₃ and its molecular weight is 280.63.

The other characteristics of Ethyl 3-chloro-2,4,5-trifluorobenzoylacetate can be summarized as: (1)ACD/LogP: 3.29; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2; (4)ACD/LogD (pH 7.4): 2; (5)ACD/BCF (pH 5.5): 33; (6)ACD/BCF (pH 7.4): 33; (7)ACD/KOC (pH 5.5): 422; (8)ACD/KOC (pH 7.4): 422; (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: 1.484; (14)Molar Refractivity: 56.831 cm³; (15)Molar Volume: 198.546 cm³; (16)Polarizability: 22.529×10^-24cm³; (17)Surface Tension: 38.256 dyne/cm; (18)Density: 1.413 g/cm³; (19)Flash Point: 129.961 °C; (20)Melting point 80-83 °C; (21)Enthalpy of Vaporization: 56.735 kJ/mol; (22)Boiling Point: 325.25 °C at 760 mmHg; (23)Vapour Pressure: 0 mmHg at 25 °C.

People can use the following data to convert to the molecule structure.
(1)SMILES: Fc1cc(c(F)c(Cl)c1F)C(=O)CC(=O)OCC
(2)InChI: InChI=1/C11H8ClF3O3/c1-2-18-8(17)4-7(16)5-3-6(13)11(15)9(12)10(5)14/h3H,2,4H2,1H3
(3)InChIKey: LZMXLCPYJNRWNQ-UHFFFAOYAA
(4)Std. InChI: InChI=1S/C11H8ClF3O3/c1-2-18-8(17)4-7(16)5-3-6(13)11(15)9(12)10(5)14/h3H,2,4H2,1H3
(5)Std. InChIKey: LZMXLCPYJNRWNQ-UHFFFAOYSA-N