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56919-12-1

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Basic Information
CAS No.: 56919-12-1
Name: 4-chlorotoluene-3-sulphonic acid
Article Data: 5
Molecular Structure:
Molecular Structure of 56919-12-1 (4-chlorotoluene-3-sulphonic acid)
Formula: C7H7ClO3S
Molecular Weight: 206.65
Synonyms: m-Toluenesulfonicacid, 6-chloro- (6CI,7CI);
EINECS: 260-434-3
Density: 1.471 g/cm3
PSA: 62.75000
LogP: 2.97590
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Specification

The CAS registry number of Benzenesulfonic acid,2-chloro-5-methyl- is 56919-12-1. This chemical is also named as 4-Chlorotoluene-3-sulphonic acid. Its EINECS registry number is 260-434-3. In addition, its molecular formula is C7H7ClO3S and molecular weight is 206.64668. Its systematic name and IUPAC name are the same which is called 2-chloro-5-methylbenzenesulfonic acid.

Physical properties about Benzenesulfonic acid,2-chloro-5-methyl- are: (1)ACD/LogP: 1.28; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -2.22; (4)ACD/LogD (pH 7.4): -2.22; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 1; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 3; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 1; (12)Index of Refraction: 1.577; (13)Molar Refractivity: 46.55 cm3; (14)Molar Volume: 140.4 cm3; (15)Surface Tension: 51.2 dyne/cm; (16)Density: 1.471 g/cm3.

You can still convert the following datas into molecular structure:
(1)SMILES: O=S(=O)(O)c1cc(ccc1Cl)C
(2)InChI: InChI=1/C7H7ClO3S/c1-5-2-3-6(8)7(4-5)12(9,10)11/h2-4H,1H3,(H,9,10,11)
(3)InChIKey: ZZKWWRXVSXCBIU-UHFFFAOYAE