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2H-1-Benzopyran-2-one,7-ethoxy-4-(trifluoromethyl)- (115453-82-2)

Identification
Name:2H-1-Benzopyran-2-one,7-ethoxy-4-(trifluoromethyl)-
Synonyms:7-Ethoxy-4-trifluoromethylcoumarin;
CAS:115453-82-2
Molecular Formula: C12H9F3O3
Molecular Weight: 258.19327
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
Molecular Structure: (C12H9F3O3) 7-Ethoxy-4-trifluoromethylcoumarin;
Properties
Density:1.368 g/cm3
Refractive index:1.503
Water Solubility:DMF: soluble,CLEAR COLORLESS SOLUTION AT 10 MG PLUS 0.1 ML OF CHLOROFORM
Solubility:DMF: soluble,CLEAR COLORLESS SOLUTION AT 10 MG PLUS 0.1 ML OF CHLOROFORM
Appearance:WHITE POWDER
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

Storage Temperature: −20°C
Safety Data
Hazard Symbols Xi: Irritant
 

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