3-Chlorosulfonyl-4-methoxybenzoic acid supplier

Name
3-(CHLOROSULFONYL)-4-METHOXYBENZOIC ACID
EINECS
CAS No. 50803-29-7
Article Data21
CAS DataBase
Density 1.541 g/cm³
Solubility
Melting Point 178 °C
Formula C₈H₇ClO₅S
Boiling Point 428.817 °C at 760 mmHg
Molecular Weight 250.66
Flash Point 213.141 °C
Transport Information
Appearance
Safety
Risk Codes 22
Molecular Structure
Hazard Symbols Xn
Synonyms Benzoic acid, 3-(chlorosulfonyl)-4-methoxy-;
PSA 89.05000
LogP 2.40170

3-Chlorosulfonyl-4-methoxybenzoic acid 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 %.

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

Product Name

3-(CHLOROSULFONYL)-4-METHOXYBENZOIC ACID

3-Chlorosulfonyl-4-methoxybenzoic acid Specification

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