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| CAS No.: | 77779-49-8 |
|---|---|
| Name: | ETHYL 4-CHLORO-6-FLUOROQUINOLINE-3-CARBOXYLATE |
| Article Data: | 12 |
| Molecular Structure: | |
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| Formula: | C12H9ClFNO2 |
| Molecular Weight: | 253.66 |
| Synonyms: | 4-Chloro-6-fluoroquinoline-3-carboxylicacid ethyl ester;Ethyl 4-chloro-6-fluoro-3-quinolinecarboxylate;Ethyl 4-chloro-6-fluoroquinoline-3-carboxylate; |
| Density: | 1.354 g/cm3 |
| Melting Point: | 62-63℃ |
| Boiling Point: | 332.1 °C at 760 mmHg |
| Flash Point: | 154.6 °C |
| Hazard Symbols: | Xi |
| Risk Codes: | 36 |
| Safety: | 26 |
| PSA: | 39.19000 |
| LogP: | 3.20400 |
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Specification
The 3-Quinolinecarboxylicacid, 4-chloro-6-fluoro-, ethyl ester with CAS registry number of 77779-49-8 is also known as 4-Chloro-6-fluoroquinoline-3-carboxylicacid ethyl ester. The systematic name is Ethyl 4-chloro-6-fluoroquinoline-3-carboxylate. In addition, the formula is C12H9ClFNO2 and the molecular weight is 253.66.
Physical properties about 3-Quinolinecarboxylicacid, 4-chloro-6-fluoro-, ethyl ester are: (1)ACD/LogP: 3.21; (2)ACD/LogD (pH 5.5): 3.21; (3)ACD/LogD (pH 7.4): 3.21; (4)ACD/BCF (pH 5.5): 160.66; (5)ACD/BCF (pH 7.4): 160.67; (6)ACD/KOC (pH 5.5): 1320.08; (7)ACD/KOC (pH 7.4): 1320.14; (8)#H bond acceptors: 3; (9)#Freely Rotating Bonds: 3 ; (10)Index of Refraction: 1.593; (11)Molar Refractivity: 63.48 cm3; (12)Molar Volume: 187.3 cm3; (13)Surface Tension: 47.9 dyne/cm; (14)Density: 1.354 g/cm3; (15)Flash Point: 154.6 °C; (16)Enthalpy of Vaporization: 57.48 kJ/mol; (17)Boiling Point: 332.1 °C at 760 mmHg; (18)Vapour Pressure: 0.00015 mmHg at 25 °C.
You can still convert the following datas into molecular structure:
1. SMILES: Fc1ccc2ncc(c(Cl)c2c1)C(=O)OCC
2. InChI: InChI=1/C12H9ClFNO2/c1-2-17-12(16)9-6-15-10-4-3-7(14)5-8(10)11(9)13/h3-6H,2H2,1H3
3. InChIKey: PPHSOQWURBALSQ-UHFFFAOYAV
4. Std. InChI: InChI=1S/C12H9ClFNO2/c1-2-17-12(16)9-6-15-10-4-3-7(14)5-8(10)11(9)13/h3-6H,2H2,1H3
5. Std. InChIKey: PPHSOQWURBALSQ-UHFFFAOYSA-N