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Basic Information
CAS No.: 56919-17-6
Name: 5-Bromo-2-methylbenzene-1-sulfonic acid
Article Data: 6
Molecular Structure:
Molecular Structure of 56919-17-6 (5-Bromo-2-methylbenzene-1-sulfonic acid)
Formula: C7H7BrO3S
Molecular Weight: 251.101
Synonyms: 5-bromo-2-methylbenzenesulfonic acid;
Density: 1.735g/cm3
PSA: 62.75000
LogP: 3.08500
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Specification

The 5-Bromo-2-methylbenzene-1-sulfonic acid, with CAS registry number 56919-17-6, has the systematic name of 5-bromo-2-methylbenzenesulfonic acid. Besides this, it is also called 5-Bromo-2-methylbenzene-1-sulfonic acid. And the chemical formula of this chemical is C7H7BrO3S.

Physical properties of 5-Bromo-2-methylbenzene-1-sulfonic acid: (1)ACD/LogP: 2.07; (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: 3; (8)#H bond donors: 1; (9)#Freely Rotating Bonds: 1; (10)Polar Surface Area: 62.75 Å2; (11)Index of Refraction: 1.599; (12)Molar Refractivity: 49.44 cm3; (13)Molar Volume: 144.6 cm3; (14)Polarizability: 19.6×10-24cm3; (15)Surface Tension: 52.6 dyne/cm; (16)Density: 1.735 g/cm3.

You can still convert the following datas into molecular structure:
(1)SMILES: Cc1ccc(Br)cc1S(O)(=O)=O
(2)InChI: InChI=1/C7H7BrO3S/c1-5-2-3-6(8)4-7(5)12(9,10)11/h2-4H,1H3,(H,9,10,11)
(3)InChIKey: NQVLVDGTVIOCGB-UHFFFAOYAV