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CAS No.: | 51498-38-5 |
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Name: | 4-CHLORO-3-PYRIDINESULFONIC ACID |
Molecular Structure: | |
Formula: | C5H4ClNO3S |
Molecular Weight: | 193.611 |
Synonyms: | 3-pyridinesulfonic acid, 4-chloro-;4-Chloropyridine-3-sulfonic acid;4-chloropyridine-3-sulfonic acid; |
Density: | 1.649 g/cm3 |
Melting Point: | 318-321 °C |
PSA: | 75.64000 |
LogP: | 2.06250 |
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The 3-Pyridinesulfonicacid, 4-chloro-, with the CAS registry number 51498-38-5, has the systematic name of 4-chloropyridine-3-sulfonic acid. It belongs to the product category of Pyridines. And the molecular formula of the chemical is C5H4ClNO3S.
The characteristics of 3-Pyridinesulfonicacid, 4-chloro- are as followings: (1)ACD/LogP: -0.82; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -4.31; (4)ACD/LogD (pH 7.4): -4.32; (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: 1; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 64.64 Å2; (13)Index of Refraction: 1.592; (14)Molar Refractivity: 39.72 cm3; (15)Molar Volume: 117.3 cm3; (16)Polarizability: 15.74×10-24cm3; (17)Surface Tension: 64.7 dyne/cm; (18)Density: 1.649 g/cm3.
Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: Clc1ccncc1S(=O)(=O)O
(2)InChI: InChI=1/C5H4ClNO3S/c6-4-1-2-7-3-5(4)11(8,9)10/h1-3H,(H,8,9,10)
(3)InChIKey: CFUZNCDDZQWQBU-UHFFFAOYAG