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41731-70-8

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Basic Information
CAS No.: 41731-70-8
Name: 2-Bromothiazole-5-sulfonic acid
Article Data: 2
Molecular Structure:
Molecular Structure of 41731-70-8 (2-Bromothiazole-5-sulfonic acid)
Formula: C3H2BrNO3S2
Molecular Weight: 244.09
Synonyms: 2-Bromothiazole-5-sulfonicacid;
Density: 2.197 g/cm3
PSA: 103.88000
LogP: 2.23310
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Specification

The CAS registry number of 5-Thiazolesulfonicacid, 2-bromo- is 41731-70-8. This chemical is also known as 2-Bromothiazole-5-sulfonic acid. The molecular formula of it is C3H2BrNO3S2 and molecular weight is 244.08688. Its systematic name is called 2-bromo-1,3-thiazole-5-sulfonic acid.

Physical properties about this chemical are: (1)ACD/LogP: 0.18; (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): 1; (6)ACD/KOC (pH 7.4): 1; (7)#H bond acceptors: 4; (8)#H bond donors: 1; (9)#Freely Rotating Bonds: 1; (10)Index of Refraction: 1.654; (11)Molar Refractivity: 40.76 cm3; (12)Molar Volume: 111 cm3; (13)Surface Tension: 79.5 dyne/cm; (14)Density: 2.197 g/cm3.

Preparation: this chemical can be prepared by 2-bromo-thiazole. This reaction will need reagent SO3 and solvent 1,2-dichloro-ethane. The reaction time is 4 hours by heating. The yield is about 38 %.

2-bromo-thiazole-5-sulfonic acid can be prepared by 2-bromo-thiazole

You can still convert the following datas into molecular structure:
(1)SMILES: O=S(=O)(O)c1cnc(Br)s1
(2)InChI: InChI=1/C3H2BrNO3S2/c4-3-5-1-2(9-3)10(6,7)8/h1H,(H,6,7,8)
(3)InChIKey: PGFNDPGQTWUDOT-UHFFFAOYAP