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Basic Information
CAS No.: 5429-07-2
Name: 2-[(7-CHLORO-4-QUINOLINYL)SULFANYL]ACETIC ACID
Molecular Structure:
Molecular Structure of 5429-07-2 (2-[(7-CHLORO-4-QUINOLINYL)SULFANYL]ACETIC ACID)
Formula: C11H8ClNO2S
Molecular Weight: 253.709
Synonyms: 4-Carboxymethylthio-7-chloroquinoline;
Density: 1.49 g/cm3
Melting Point: 223 °C
Boiling Point: 465.1 °C at 760 mmHg
Flash Point: 235.1 °C
PSA: 75.49000
LogP: 3.06490
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Specification

The 2-(7-Chloroquinolin-4-yl)sulfanylacetic acid, with the CAS registry number 5429-07-2, is also known as 4-Carboxymethylthio-7-chloroquinoline. This chemical's molecular formula is C11H8ClNO2S and molecular weight is 253.7047. Its systematic name is called [(7-chloroquinolin-4-yl)sulfanyl]acetic acid.

Physical properties of 2-(7-Chloroquinolin-4-yl)sulfanylacetic acid: (1)ACD/LogP: 2.50; (2)ACD/LogD (pH 5.5): 0.22; (3)ACD/BCF (pH 5.5): 1; (4)ACD/BCF (pH 7.4): 1; (5)ACD/KOC (pH 5.5): 2.9; (6)ACD/KOC (pH 7.4): 1; (7)#H bond acceptors: 3; (8)#H bond donors: 1; (9)#Freely Rotating Bonds: 3; (10)Index of Refraction: 1.704; (11)Molar Refractivity: 65.85 cm3; (12)Molar Volume: 169.5 cm3; (13)Surface Tension: 73.1 dyne/cm; (14)Density: 1.49 g/cm3; (15)Flash Point: 235.1 °C; (16)Enthalpy of Vaporization: 76.56 kJ/mol; (17)Boiling Point: 465.1 °C at 760 mmHg; (18)Vapour Pressure: 1.89E-09 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: Clc1cc2nccc(SCC(=O)O)c2cc1
(2)InChI: InChI=1/C11H8ClNO2S/c12-7-1-2-8-9(5-7)13-4-3-10(8)16-6-11(14)15/h1-5H,6H2,(H,14,15)
(3)InChIKey: YFWVKWISZZSPFR-UHFFFAOYAC