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| CAS No.: | 368-88-7 |
|---|---|
| Name: | 4-FLUOROBENZENESULFONIC ACID |
| Article Data: | 21 |
| Molecular Structure: | |
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| Formula: | C6H5FO3S |
| Molecular Weight: | 176.168 |
| Synonyms: | Benzenesulfonicacid, p-fluoro- (6CI,7CI,8CI);Benzene-1-fluoro-4-sulfonic acid;NSC 43021;p-Fluorobenzenesulfonic acid;p-Fluorophenylsulfonic acid; |
| EINECS: | 206-714-0 |
| Density: | 1.513 g/cm3 |
| Melting Point: | 87℃ |
| Solubility: | 434.9g/L(21.3 oC) |
| PSA: | 62.75000 |
| LogP: | 2.15320 |
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- Total:24 Page 1 of 1 1
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Specification
The Benzenesulfonic acid,4-fluoro-, with the CAS registry number 368-88-7 and EINECS registry number 206-714-0, has the systematic name and IUPAC name of 4-fluorobenzenesulfonic acid. And the molecular formula of the chemical is C6H5FO3S.
The characteristics of Benzenesulfonic acid,4-fluoro- are as followings: (1)ACD/LogP: 0.78; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -2.72; (4)ACD/LogD (pH 7.4): -2.72; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 1; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 3; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 51.75 Å2; (13)Index of Refraction: 1.552; (14)Molar Refractivity: 37.21 cm3; (15)Molar Volume: 116.4 cm3; (16)Polarizability: 14.75×10-24cm3; (17)Surface Tension: 48.7 dyne/cm; (18)Density: 1.513 g/cm3.
Preparation of Benzenesulfonic acid,4-fluoro-: This chemical can be prepared by 4-fluoro-benzenesulfonyl chloride. The reaction will need reagent aq. CH3COOH. The reaction time is 2 hours with heating, and the yield is about 94%.
Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: O=S(=O)(O)c1ccc(F)cc1
(2)InChI: InChI=1/C6H5FO3S/c7-5-1-3-6(4-2-5)11(8,9)10/h1-4H,(H,8,9,10)
(3)InChIKey: WVSYONICNIDYBE-UHFFFAOYAG