4-(Trifluoromethoxy)benzenesulfonyl chloride

The 4-(Trifluoromethoxy)benzenesulfonyl chloride, with the CAS registry number 94108-56-2, is also known as 4-(Trifluoromethoxy)phenylsulfonylchloride. It belongs to the product categories of Benzenesulfonyl chloride; Miscellaneous; Organic Building Blocks; Sulfonyl Halides; Sulfur Compounds; Building Blocks; Chemical Synthesis; Organic Building Blocks; Sulfonyl Halides; Sulfur Compounds. Its EINECS number is 302-397-9. This chemical's molecular formula is C₇H₄ClF₃O₃S and molecular weight is 260.61. What's more, its systematic name is 4-(Trifluoromethoxy)benzenesulfonyl chloride. This chemical is stable at common pressure and temperature, and it should be sealed and stored in a cool and dry place. Moreover, it should be protected from oxides, acids and water.

Physical properties of 4-(Trifluoromethoxy)benzenesulfonyl chloride are: (1)ACD/LogP: 2.401; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.40; (4)ACD/LogD (pH 7.4): 2.40; (5)ACD/BCF (pH 5.5): 39.36; (6)ACD/BCF (pH 7.4): 39.36; (7)ACD/KOC (pH 5.5): 482.34; (8)ACD/KOC (pH 7.4): 482.34; (9)#H bond acceptors: 3; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 51.75 Å²; (13)Index of Refraction: 1.478; (14)Molar Refractivity: 47.133 cm³; (15)Molar Volume: 166.483 cm³; (16)Polarizability: 18.685×10^-24cm³; (17)Surface Tension: 34.9 dyne/cm; (18)Density: 1.565 g/cm³; (19)Flash Point: 117.811 °C ; (20)Enthalpy of Vaporization: 48.89 kJ/mol; (21)Boiling Point: 271.189 °C at 760 mmHg; (22)Vapour Pressure: 0.01 mmHg at 25°C.

Uses of 4-(Trifluoromethoxy)benzenesulfonyl chloride: it can be used to produce 1,3-dibutyl-7-(4-trifluoromethoxy-benzenesulfonyl)-3,7-dihydro-purine-2,6-dione at the temperature of 23°C. It will need reagent i-Pr₂NEt and solvent CH₂Cl₂ with the reaction time of 24 hours. The yield is about 79%.

When you are using this chemical, please be cautious about it as the following:
This chemical can cause burns. In case of contact with eyes, you should rinse immediately with plenty of water and seek medical advice. When using it, you need wear suitable protective clothing, gloves and eye/face protection. In case of accident or if you feel unwell, you must seek medical advice immediately (show the label where possible).

You can still convert the following datas into molecular structure:
(1)SMILES: FC(F)(F)Oc1ccc(cc1)S(Cl)(=O)=O
(2)Std. InChI: InChI=1S/C7H4ClF3O3S/c8-15(12,13)6-3-1-5(2-4-6)14-7(9,10)11/h1-4H
(3)Std. InChIKey: UHCDBMIOLNKDHG-UHFFFAOYSA-N