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| CAS No.: | 94108-56-2 |
|---|---|
| Name: | 4-(Trifluoromethoxy)benzenesulfonyl chloride |
| Article Data: | 4 |
| Molecular Structure: | |
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|
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| Formula: | C7H4ClF3O3S |
| Molecular Weight: | 260.621 |
| Synonyms: | 4-(Trifluoromethoxy)benzene-1-sulfonylchloride;4-(Trifluoromethoxy)benzenesulfonic acid chloride;4-(Trifluoromethoxy)phenylsulfonylchloride;4-Trifluoromethoxybenzenesulfonyl chloride;4-Trifluoromethoxysulfonyl chloride; |
| EINECS: | 302-397-9 |
| Density: | 1.565 g/cm3 |
| Boiling Point: | 271.189 °C at 760 mmHg |
| Flash Point: | 117.811 °C |
| Appearance: | Clear colorless to pale yellow liquid |
| Hazard Symbols: |
 C
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| Risk Codes: | 34 |
| Safety: | 26-36/37/39-45 |
| Transport Information: | UN 3265 8/PG 2 |
| PSA: | 51.75000 |
| LogP: | 3.59350 |
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Specification
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%.
benzenesulfonyl chloride.jpeg)
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