Benzenesulfonic acid,2-amino-5-chloro- (133-74-4)

This chemical is called 5-Chloroorthanilic acid, and its systematic name is 2-Amino-5-chlorobenzenesulphonic acid. With the molecular formula of C₆H₆ClNO₃S, its molecular weight is 207.63. The CAS registry number of this chemical is 133-74-4, and its product categories are Amines; Phenyls & Phenyl-Het; Phenyls & Phenyl-Het.

Other characteristics of the 5-Chloroorthanilic acid can be summarised as followings: (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: 4; (10)#H bond donors: 3; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 54.99 Å²; (13)Index of Refraction: 1.639; (14)Molar Refractivity: 45.54 cm³; (15)Molar Volume: 126.4 cm³; (16)Polarizability: 18.05×10^-24cm³; (17)Surface Tension: 69.7 dyne/cm; (18)Density: 1.642 g/cm³.

Preparation of this chemcial: The 5-Chloroorthanilic acid could be obtained the reactant of 4-chloro-aniline, the reagent of aq. H₂SO₄, and the yield is 87 %. In addition, this reaction should be taken for 3 minutes with the microwave irradiation.

You can still convert the following datas into molecular structure: 
1.SMILES: Clc1cc(c(N)cc1)S(=O)(=O)O
2.InChI: InChI=1/C6H6ClNO3S/c7-4-1-2-5(8)6(3-4)12(9,10)11/h1-3H,8H2,(H,9,10,11)
3.InChIKey: ZCGVPUAAMCMLTM-UHFFFAOYAY
4.Std. InChI: InChI=1S/C6H6ClNO3S/c7-4-1-2-5(8)6(3-4)12(9,10)11/h1-3H,8H2,(H,9,10,11)
5.Std. InChIKey: ZCGVPUAAMCMLTM-UHFFFAOYSA-N