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20946-17-2

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Basic Information
CAS No.: 20946-17-2
Name: 8-HYDROXYQUINOLINE-2-SULFONIC ACID MONOHYDRATE
Molecular Structure:
Molecular Structure of 20946-17-2 (8-HYDROXYQUINOLINE-2-SULFONIC ACID MONOHYDRATE)
Formula: C9H7NO4S
Molecular Weight: 225.225
Synonyms: 8-Quinolinol-2-sulfonicacid;
Density: 1.632 g/cm3
Melting Point: 245-249ºC(lit.)
Boiling Point: 513ºC at 760 mmHg
Flash Point: 264.1ºC
Hazard Symbols: Xn,Xi
Risk Codes: 20/21/22-36/37/38-40
Safety: 22-26-36-36/37/39-27
PSA: 105.10000
LogP: 2.20360
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Specification

The 2-Quinolinesulfonicacid, 8-hydroxy- is an organic compound with the formula C9H7NO4S. The systematic name of this chemical is 8-Hydroxyquinoline-2-sulfonic acid. With the CAS registry number 20946-17-2, it is also named as 8-Hydroxy-2-quinolinesulfonic acid monohydrate. Besides, its molecular weight is 225.2212.

The physical properties of 2-Quinolinesulfonicacid, 8-hydroxy- are: (1)ACD/LogP: 0.12; (2)ACD/LogD (pH 5.5): -3.37; (3)ACD/LogD (pH 7.4): -3.4; (4)ACD/BCF (pH 5.5): 1; (5)ACD/BCF (pH 7.4): 1; (6)ACD/KOC (pH 5.5): 1; (7)ACD/KOC (pH 7.4): 1; (8)#H bond acceptors: 5; (9)#H bond donors: 2; (10)#Freely Rotating Bonds: 2; (11)Polar Surface Area: 73.87 Å2; (12)Index of Refraction: 1.711; (13)Molar Refractivity: 53.98 cm3; (14)Molar Volume: 137.9 cm3; (15)Polarizability: 21.4×10-24 cm3; (16)Surface Tension: 82.5 dyne/cm; (17)Density: 1.632 g/cm3.

You can still convert the following datas into molecular structure:
(1)SMILES: O=S(=O)(O)c1nc2c(O)cccc2cc1
(2)InChI: InChI=1/C9H7NO4S/c11-7-3-1-2-6-4-5-8(10-9(6)7)15(12,13)14/h1-5,11H,(H,12,13,14)
(3)InChIKey: QLJOSEUOQHDGTQ-UHFFFAOYAY
(4)Std. InChI: InChI=1S/C9H7NO4S/c11-7-3-1-2-6-4-5-8(10-9(6)7)15(12,13)14/h1-5,11H,(H,12,13,14)
(5)Std. InChIKey: QLJOSEUOQHDGTQ-UHFFFAOYSA-N