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CAS No.: | 179538-97-7 |
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Name: | ETHYL 2-(TRIFLUOROMETHYL SULFONYLOXY) BENZOATE |
Article Data: | 5 |
Molecular Structure: | |
Formula: | C10H9F3O5S |
Molecular Weight: | 298.24 |
Synonyms: | Ethyl2-trifluoromethylsulfonyloxybenzoate; |
Density: | 1.452 g/cm3 |
Boiling Point: | 339.1 °C at 760 mmHg |
Flash Point: | 158.9 °C |
PSA: | 78.05000 |
LogP: | 3.17250 |
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This chemical is called Benzoic acid,2-[[(trifluoromethyl)sulfonyl]oxy]-, ethyl ester, and its systematic name is Ethyl 2-{[(trifluoromethyl)sulfonyl]oxy}benzoate. With the molecular formula of C10H9F3O5S, its molecular weight is 298.24. The CAS registry number of the chemical is 179538-97-7.
Other characteristics of Benzoic acid,2-[[(trifluoromethyl)sulfonyl]oxy]-, ethyl ester can be summarised as followings: (1)ACD/LogP: 3.10; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3.1; (4)ACD/LogD (pH 7.4): 3.1; (5)ACD/BCF (pH 5.5): 133.02; (6)ACD/BCF (pH 7.4): 133.02; (7)ACD/KOC (pH 5.5): 1153.19; (8)ACD/KOC (pH 7.4): 1153.19; (9)#H bond acceptors: 5; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 5; (12)Polar Surface Area: 78.05 Å2; (13)Index of Refraction: 1.477; (14)Molar Refractivity: 58.04 cm3; (15)Molar Volume: 205.2 cm3; (16)Polarizability: 23.01×10-24cm3; (17)Surface Tension: 39.7 dyne/cm; (18)Density: 1.452 g/cm3; (19)Flash Point: 158.9 °C; (20)Enthalpy of Vaporization: 58.25 kJ/mol; (21)Boiling Point: 339.1 °C at 760 mmHg; (22)Vapour Pressure: 9.41E-05 mmHg at 25°C.
You can still convert the following datas into molecular structure:
1.SMILES: O=S(=O)(Oc1ccccc1C(=O)OCC)C(F)(F)F
2.InChI: InChI=1/C10H9F3O5S/c1-2-17-9(14)7-5-3-4-6-8(7)18-19(15,16)10(11,12)13/h3-6H,2H2,1H3
3.InChIKey: VDPKUXGAEQOPME-UHFFFAOYAA
4.Std. InChI: InChI=1S/C10H9F3O5S/c1-2-17-9(14)7-5-3-4-6-8(7)18-19(15,16)10(11,12)13/h3-6H,2H2,1H3
5.Std. InChIKey: VDPKUXGAEQOPME-UHFFFAOYSA-N