ETHYL 4,6-DICHLORO-2-(METHYLTHIO)QUINOLINE-3-CARBOXYLATE

The 3-Quinolinecarboxylicacid, 4,6-dichloro-2-(methylthio)-, ethyl ester is an organic compound with the formula C₁₃H₁₁Cl₂NO₂S. With the CAS registry number 227958-96-5, the systematic name of this chemical is ethyl 4,6-dichloro-2-(methylsulfanyl)quinoline-3-carboxylate.

Physical properties about 3-Quinolinecarboxylicacid, 4,6-dichloro-2-(methylthio)-, ethyl ester are: (1)ACD/LogP: 5.10; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 5.1; (4)ACD/LogD (pH 7.4): 5.1; (5)ACD/BCF (pH 5.5): 4394.88; (6)ACD/BCF (pH 7.4): 4394.88; (7)ACD/KOC (pH 5.5): 14099.84; (8)ACD/KOC (pH 7.4): 14099.86; (9)#H bond acceptors: 3; (10)#Freely Rotating Bonds: 4; (11)Polar Surface Area: 64.49 Å²; (12)Index of Refraction: 1.643; (13)Molar Refractivity: 80.14 cm³; (14)Molar Volume: 221.4 cm³; (15)Polarizability: 31.77×10^-24cm³; (16)Surface Tension: 59.3 dyne/cm; (17)Density: 1.42 g/cm³; (18)Flash Point: 201.9 °C; (19)Enthalpy of Vaporization: 66.25 kJ/mol; (20)Boiling Point: 410.2 °C at 760 mmHg; (21)Vapour Pressure: 6.12E-07 mmHg at 25°C.

When you are using this chemical, please be cautious about it as the following:
This chemical is irritating to eyes, respiratory system and skin. When you are using it, wear suitable gloves and eye/face protection. In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.

You can still convert the following datas into molecular structure:
(1)SMILES: Clc1ccc2nc(SC)c(c(Cl)c2c1)C(=O)OCC
(2)InChI: InChI=1/C13H11Cl2NO2S/c1-3-18-13(17)10-11(15)8-6-7(14)4-5-9(8)16-12(10)19-2/h4-6H,3H2,1-2H3
(3)InChIKey: NRGNGBKXHHRCBD-UHFFFAOYAD
(4)Std. InChI: InChI=1S/C13H11Cl2NO2S/c1-3-18-13(17)10-11(15)8-6-7(14)4-5-9(8)16-12(10)19-2/h4-6H,3H2,1-2H3
(5)Std. InChIKey: NRGNGBKXHHRCBD-UHFFFAOYSA-N