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| CAS No.: | 81223-43-0 |
|---|---|
| Name: | 4-Fluoro-2-mercaptobenzoic acid |
| Article Data: | 7 |
| Molecular Structure: | |
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| Formula: | C7H5FO2S |
| Molecular Weight: | 172.18 |
| Synonyms: | 4-Fluoro-2-mercaptobenzoicacid; |
| Density: | 1.45 g/cm3 |
| Melting Point: | 309-312 °C |
| Boiling Point: | 296.914 °C at 760 mmHg |
| Flash Point: | 133.369 °C |
| PSA: | 76.10000 |
| LogP: | 1.81260 |
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Specification
The Benzoicacid, 4-fluoro-2-mercapto-, with the CAS registry number 81223-43-0, is also known as 4-Fluoro-2-mercaptobenzoic acid. This chemical's molecular formula is C7H5FO2S and molecular weight is 172.1768. What's more, its systematic name is called 4-Fluoro-2-sulfanylbenzoic acid.
Physical properties about Benzoicacid, 4-fluoro-2-mercapto- are: (1) ACD/LogP: 2.90; (2) # of Rule of 5 Violations: 0; (3) ACD/LogD (pH 5.5): 0; (4) ACD/LogD (pH 7.4): -1; (5) ACD/BCF (pH 5.5): 1; (6) ACD/BCF (pH 7.4): 1; (7) ACD/KOC (pH 5.5): 2; (8) ACD/KOC (pH 7.4): 1; (9) #H bond acceptors: 2; (10) #H bond donors: 1; (11) #Freely Rotating Bonds: 2; (12) Polar Surface Area: 76.1 Å2; (13) Index of Refraction: 1.613; (14) Molar Refractivity: 41.352 cm3; (15) Molar Volume: 118.783 cm3; (16) Surface Tension: 56.06 dyne/cm; (17) Density: 1.45 g/cm3; (18) Flash Point: 133.369 °C; (19) Enthalpy of Vaporization: 56.68 kJ/mol; (20) Boiling Point: 296.914 °C at 760 mmHg; (21) Vapour Pressure: 0.001 mmHg at 25 °C.
Uses of Benzoicacid, 4-fluoro-2-mercapto-: it is used to produce other chemicals. For example, it is used to produce 2-(5-Chloro-thiophen-2-ylsulfanyl)-4-fluoro-benzoic acid.
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This reaction needs reagent aq. K2CO3 and solvent Dimethylformamide at temperature of 100-110 °C. The reaction time is 3 hours. The yield is 50 %.
You can still convert the following datas into molecular structure:
(1) SMILES: O=C(O)c1ccc(F)cc1S
(2) InChI: InChI=1/C7H5FO2S/c8-4-1-2-5(7(9)10)6(11)3-4/h1-3,11H,(H,9,10)
(3) InChIKey: CZRNYBPPRDZSEB-UHFFFAOYAB