CAS No.122894-73-9,Ethyl 2,3,4,5-tetrafluorobenzoate Suppliers

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Basic Information

Molecular Structure:
CAS No.:	122894-73-9
Name:	Ethyl 2,3,4,5-tetrafluorobenzoate
Article Data:	2

Formula:	C₉H₆F₄O₂
Molecular Weight:	222.139
Synonyms:	2,3,4,5-Tetrafluorobenzoicacid ethyl ester;Ethyl 2,3,4,5-tetrafluorobenzoate;
Density:	1.382 g/cm³
Boiling Point:	238.6 °C at 760 mmHg
Flash Point:	95.3 °C
Appearance:	white crystal powder
Hazard Symbols:	Xi
Risk Codes:	Xi:Irritant; "> Xi:Irritant;
Safety:	24/25
PSA:	26.30000
LogP:	2.41970

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Specification

The systematic name of Ethyl 2,3,4,5-tetrafluorobenzoate is ethyl 2,3,4,5-tetrafluorobenzoate. With the CAS registry number 122894-73-9, it is also named as 2,3,4,5-Tetrafluoro-benzoic acid ethyl ester. The product's categories are Aromatic Esters; Benzoic acid. In addition, its molecular formula is C₉H₆F₄O₂ and its molecular weight is 222.14. This chemical should be stored in sealed container in a cool and dry place. And you should ensure that workplaces have good ventilated or exhaust devices.

The other characteristics of Ethyl 2,3,4,5-tetrafluorobenzoate can be summarized as: (1)ACD/LogP: 2.94; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.94; (4)ACD/LogD (pH 7.4): 2.94; (5)ACD/BCF (pH 5.5): 100.84; (6)ACD/BCF (pH 7.4): 100.84; (7)ACD/KOC (pH 5.5): 945.8; (8)ACD/KOC (pH 7.4): 945.8; (9)#H bond acceptors: 2; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 26.3 Å²; (13)Index of Refraction: 1.443; (14)Molar Refractivity: 42.63 cm³; (15)Molar Volume: 160.6 cm³; (16)Polarizability: 16.9×10^-24cm³; (17)Surface Tension: 31.4 dyne/cm; (18)Density: 1.382 g/cm³; (19)Flash Point: 95.3 °C; (20)Enthalpy of Vaporization: 47.54 kJ/mol; (21)Boiling Point: 238.6 °C at 760 mmHg; (22)Vapour Pressure: 0.0421 mmHg at 25 °C.

People can use the following data to convert to the molecule structure.
(1)SMILES: Fc1c(cc(F)c(F)c1F)C(=O)OCC
(2)InChI: InChI=1/C9H6F4O2/c1-2-15-9(14)4-3-5(10)7(12)8(13)6(4)11/h3H,2H2,1H3
(3)InChIKey: SBHMXBYMQZRRLC-UHFFFAOYAZ
(4)Std. InChI: InChI=1S/C9H6F4O2/c1-2-15-9(14)4-3-5(10)7(12)8(13)6(4)11/h3H,2H2,1H3
(5)Std. InChIKey: SBHMXBYMQZRRLC-UHFFFAOYSA-N