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126889-55-2

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Basic Information
CAS No.: 126889-55-2
Name: TRIFLUOROMETHANESULFONIC ACID DIETHYLISOPROPYLSILYL ESTER
Article Data: 1
Molecular Structure:
Molecular Structure of 126889-55-2 (TRIFLUOROMETHANESULFONIC ACID DIETHYLISOPROPYLSILYL ESTER)
Formula: C8H17F3O3SSi
Molecular Weight: 278.368
Synonyms: Methanesulfonicacid, trifluoro-, diethyl(1-methylethyl)silyl ester (9CI);Diethylisopropylsilyl trifluoromethanesulfonate;
Density: 1.157 g/cm3
Boiling Point: 222.97 °C at 760 mmHg
Flash Point: 88.649 °C
PSA: 51.75000
LogP: 4.32870
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Specification

The IUPAC name of Diethylisopropylsilyl trifluoromethanesulfonate is [diethyl(propan-2-yl)silyl] trifluoromethanesulfonate. With the CAS registry number 126889-55-2, it is also named as Methanesulfonic acid,1,1,1-trifluoro-, diethyl(1-methylethyl)silyl ester. The product's categories are protection & derivatization reagents (for synthesis), si (classes of silicon compounds), silicon compounds (for synthesis), silyl esters, si-o compounds and synthetic organic chemistry. In addition, its molecular formula is C8H17F3O3SSi and molecular weight is 278.36.

The other characteristics of Diethylisopropylsilyl trifluoromethanesulfonate can be summarized as: (1)ACD/LogP: 3.77; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 4; (4)ACD/LogD (pH 7.4): 4; (5)ACD/BCF (pH 5.5): 1488; (6)ACD/BCF (pH 7.4): 1488; (7)ACD/KOC (pH 5.5): 6495; (8)ACD/KOC (pH 7.4): 6495; (9)H bond acceptors: 3; (10)H bond donors: 0; (11)Freely Rotating Bonds: 5; (12)Polar Surface Area: 51.75 Å2; (13)Index of Refraction: 1.403; (14)Molar Refractivity: 58.74 cm3; (15)Molar Volume: 240.489 cm3; (16)Polarizability: 23.286×10-24cm3; (17)Surface Tension: 24.209 dyne/cm; (18)Density: 1.157 g/cm3; (19)Flash Point: 88.649 °C; (20)Enthalpy of Vaporization: 44.075 kJ/mol; (21)Boiling Point: 222.97 °C at 760 mmHg; (22)Vapour Pressure: 0.147 mmHg at 25 °C.

Uses of Diethylisopropylsilyl trifluoromethanesulfonate: it can reacts with 3,7-Dimethyl-octan-3-ol to get Diethyl-(1-ethyl-1,5-dimethyl-hexyloxy)-isopropyl-silane.



This reaction needs 2,6-lutidine and CH2Cl2 at ambient temperature. The yield is 90 %.

People can use the following data to convert to the molecule structure.
SMILES:O=S(=O)(O[Si](C(C)C)(CC)CC)C(F)(F)F
InChI:InChI=1/C8H17F3O3SSi/c1-5-16(6-2,7(3)4)14-15(12,13)8(9,10)11/h7H,5-6H2,1-4H3
InChIKey:RIXRWPWLOMOUPT-UHFFFAOYAI
Std. InChI:InChI=1S/C8H17F3O3SSi/c1-5-16(6-2,7(3)4)14-15(12,13)8(9,10)11/h7H,5-6H2,1-4H3
Std. InChIKey:RIXRWPWLOMOUPT-UHFFFAOYSA-N