CAS No.115453-82-2,7-ETHOXY-4-(TRIFLUOROMETHYL)COUMARIN Suppliers

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Basic Information

Molecular Structure:
CAS No.:	115453-82-2
Name:	7-ETHOXY-4-(TRIFLUOROMETHYL)COUMARIN

Formula:	C₁₂H₉F₃O₃
Molecular Weight:	258.197
Synonyms:	7-Ethoxy-4-trifluoromethylcoumarin;
Density:	1.368 g/cm³
Boiling Point:	303.1 °C at 760 mmHg
Flash Point:	132.7 °C
Solubility:	DMF: soluble
Appearance:	white powder
Hazard Symbols:	Xi
Safety:	22-24/25
PSA:	39.44000
LogP:	3.21050

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Specification

The 7-Ethoxy-4-(trifluoromethyl)coumarin, with CAS registry number 115453-82-2, has the systematic name of 7-ethoxy-4-(trifluoromethyl)-2H-chromen-2-one. And its IUPAC name is the same one. This chemical should be stored at the temperature of −20°C. When use this chemical, please do not breathe dust and avoid contact with skin and eyes.

Physical properties of 7-Ethoxy-4-(trifluoromethyl)coumarin: (1)ACD/LogP: 3.42; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3.42; (4)ACD/LogD (pH 7.4): 3.42; (5)ACD/BCF (pH 5.5): 232.15; (6)ACD/BCF (pH 7.4): 232.15; (7)ACD/KOC (pH 5.5): 1717.98; (8)ACD/KOC (pH 7.4): 1717.98; (9)#H bond acceptors: 3; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 35.53 Å²; (13)Index of Refraction: 1.503; (14)Molar Refractivity: 55.86 cm³; (15)Molar Volume: 188.6 cm³; (16)Polarizability: 22.14×10^-24cm³; (17)Surface Tension: 36.7 dyne/cm; (18)Enthalpy of Vaporization: 54.33 kJ/mol; (19)Vapour Pressure: 0.000952 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: FC(F)(F)C=1c2c(OC(=O)C=1)cc(OCC)cc2
(2)InChI: InChI=1/C12H9F3O3/c1-2-17-7-3-4-8-9(12(13,14)15)6-11(16)18-10(8)5-7/h3-6H,2H2,1H3
(3)InChIKey: OLHOIERZAZMHGK-UHFFFAOYAB
(4)Std. InChI: InChI=1S/C12H9F3O3/c1-2-17-7-3-4-8-9(12(13,14)15)6-11(16)18-10(8)5-7/h3-6H,2H2,1H3
(5)Std. InChIKey: OLHOIERZAZMHGK-UHFFFAOYSA-N