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Basic Information
CAS No.: 530-66-5
Name: quinolinium hydrogen sulphate
Article Data: 4
Molecular Structure:
Molecular Structure of 530-66-5 (quinolinium hydrogen sulphate)
Formula: C9H9NO4S
Molecular Weight: 227.241
Synonyms: Quinoline sulfate (1:1);Quinoline bisulfate;Quinolinium hydrogen sulphate;
EINECS: 208-492-0
Melting Point: 162-164 °C
Boiling Point: 234.1 °C at 760 mmHg
Flash Point: 101.1 °C
PSA: 95.87000
LogP: 2.66280
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Specification

The Quinoline; sulfuric acid, with the CAS registry number 530-66-5, is also known as Quinoline bisulfate. Its EINECS number is 208-492-0. This chemical's molecular formula is C9H9NO4S and molecular weight is 227.24.

Physical properties of Quinoline; sulfuric acid are: (1)ACD/LogP: 2.08; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.97; (4)ACD/LogD (pH 7.4): 2.08; (5)ACD/BCF (pH 5.5): 17.44; (6)ACD/BCF (pH 7.4): 22.5; (7)ACD/KOC (pH 5.5): 250.21; (8)ACD/KOC (pH 7.4): 322.89; (9)#H bond acceptors: 1; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 0; (12)Polar Surface Area: 12.89 Å2; (13)Flash Point: 101.1 °C; (14)Enthalpy of Vaporization: 45.17 kJ/mol; (15)Boiling Point: 234.1 °C at 760 mmHg; (16)Vapour Pressure: 0.0822 mmHg at 25 °C.

You can still convert the following datas into molecular structure:
(1)Canonical SMILES: C1=CC=C2C(=C1)C=CC=N2.OS(=O)(=O)O
(2)InChI: InChI=1S/C9H7N.H2O4S/c1-2-6-9-8(4-1)5-3-7-10-9;1-5(2,3)4/h1-7H;(H2,1,2,3,4)
(3)InChIKey: WSZKUEZEYFNPID-UHFFFAOYSA-N