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| CAS No.: | 21168-41-2 |
|---|---|
| Name: | ETHYL 4,6-DICHLORO-3-QUINOLINECARBOXYLATE |
| Article Data: | 15 |
| Molecular Structure: | |
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| Formula: | C12H9Cl2NO2 |
| Molecular Weight: | 270.115 |
| Synonyms: | Ethyl4,6-dichloroquinoline-3-carboxylate; |
| Density: | 1.385 g/cm3 |
| Melting Point: | 90-91℃ |
| Boiling Point: | 351.3 °C at 760 mmHg |
| Flash Point: | 166.3 °C |
| Hazard Symbols: | Xi |
| Risk Codes: | 36 |
| Safety: | 26 |
| PSA: | 39.19000 |
| LogP: | 3.71830 |
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Specification
The 3-Quinolinecarboxylicacid, 4,6-dichloro-, ethyl ester, with CAS registry number 21168-41-2, has the systematic name of ethyl 4,6-dichloroquinoline-3-carboxylate. Besides this, it is also called Ethyl 4,6-dichloro-3-quinolinecarboxylate. And the chemical formula of this chemical is C12H9Cl2NO2.
Physical properties of 3-Quinolinecarboxylicacid, 4,6-dichloro-, ethyl ester: (1)ACD/LogP: 3.95; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3.95; (4)ACD/LogD (pH 7.4): 3.95; (5)ACD/BCF (pH 5.5): 595.25; (6)ACD/BCF (pH 7.4): 595.27; (7)ACD/KOC (pH 5.5): 3370.77; (8)ACD/KOC (pH 7.4): 3370.87; (9)#H bond acceptors: 3; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 39.19 Å2; (13)Index of Refraction: 1.618; (14)Molar Refractivity: 68.38 cm3; (15)Molar Volume: 195 cm3; (16)Polarizability: 27.1×10-24cm3; (17)Surface Tension: 51.1 dyne/cm; (18)Density: 1.384 g/cm3; (19)Flash Point: 166.3 °C; (20)Enthalpy of Vaporization: 59.6 kJ/mol; (21)Boiling Point: 351.3 °C at 760 mmHg; (22)Vapour Pressure: 4.15E-05 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)SMILES: Clc1ccc2ncc(c(Cl)c2c1)C(=O)OCC
(2)InChI: InChI=1/C12H9Cl2NO2/c1-2-17-12(16)9-6-15-10-4-3-7(13)5-8(10)11(9)14/h3-6H,2H2,1H3
(3)InChIKey: BSSNTDZRVNQGDF-UHFFFAOYAN
(4)Std. InChI: InChI=1S/C12H9Cl2NO2/c1-2-17-12(16)9-6-15-10-4-3-7(13)5-8(10)11(9)14/h3-6H,2H2,1H3
(5)Std. InChIKey: BSSNTDZRVNQGDF-UHFFFAOYSA-N