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| CAS No.: | 50803-29-7 |
|---|---|
| Name: | 3-(CHLOROSULFONYL)-4-METHOXYBENZOIC ACID |
| Article Data: | 21 |
| Molecular Structure: | |
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| Formula: | C8H7ClO5S |
| Molecular Weight: | 250.66 |
| Synonyms: | Benzoic acid, 3-(chlorosulfonyl)-4-methoxy-; |
| Density: | 1.541 g/cm3 |
| Melting Point: | 178 °C |
| Boiling Point: | 428.817 °C at 760 mmHg |
| Flash Point: | 213.141 °C |
| Hazard Symbols: | Xn |
| Risk Codes: | 22 |
| PSA: | 89.05000 |
| LogP: | 2.40170 |
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- Total:16 Page 1 of 1 1
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Specification
The 3-Chlorosulfonyl-4-methoxybenzoic acid, with the CAS registry number of 50803-29-7, is also known as Benzoic acid, 3-(chlorosulfonyl)-4-methoxy-. This chemical's molecular formula is C8H7ClO5S and molecular weight is 250.66. What's more, its systematic name is 3-(Chlorosulfonyl)-4-methoxybenzoic acid.
Physical properties about the 3-Chlorosulfonyl-4-methoxybenzoic acid are: (1)ACD/LogP: 2.13; (2)# of Rule of 5 Violations: 0; (3)ACD/BCF (pH 5.5): 1; (4)ACD/BCF (pH 7.4): 1; (5)ACD/KOC (pH 5.5): 2.26; (6)ACD/KOC (pH 7.4): 1; (7)#H bond acceptors: 5; (8)#H bond donors: 1; (9)#Freely Rotating Bonds: 3; (10)Polar Surface Area: 78.05 Å2; (11)Index of Refraction: 1.565; (12)Molar Refractivity: 53.04 cm3; (13)Molar Volume: 162.6 cm3; (14)Surface Tension: 54.2 dyne/cm; (15)Density: 1.541 g/cm3; (16)Flash Point: 213.1 °C; (17)Enthalpy of Vaporization: 72.1 kJ/mol; (18)Boiling Point: 428.8 °C at 760 mmHg; (19)Vapour Pressure: 4.07E-08 mmHg at 25 °C.
Uses: it is used to produce other chemicals. For example, it is used to produce 3-{5-[2-(1H-Benzoimidazol-2-yl)-phenyl]-[1,3,4]oxadiazol-2-ylsulfamoyl}-4-methoxy-benzoic acid at heating. This reaction needs reagent Pyridine. The reaction time is 4 hours. The yield is about 78 %.
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You can still convert the following datas into molecular structure:
(1) SMILES:ClS(=O)(=O)c1cc(ccc1OC)C(=O)O
(2) InChI:InChI=1/C8H7ClO5S/c1-14-6-3-2-5(8(10)11)4-7(6)15(9,12)13/h2-4H,1H3,(H,10,11)
(3) InChIKey:OWBBPHXIAFVUMO-UHFFFAOYAS