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| CAS No.: | 86-68-0 |
|---|---|
| Name: | QUININIC ACID |
| Article Data: | 36 |
| Molecular Structure: | |
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| Formula: | C11H9NO3 |
| Molecular Weight: | 203.197 |
| Synonyms: | Cinchoninicacid, 6-methoxy- (6CI,7CI,8CI);6-Methoxy-4-quinolinecarboxylic acid;6-Methoxycinchoninic acid;NSC 403610;Quininic acid; |
| EINECS: | 617-906-2 |
| Density: | 1.325 g/cm3 |
| Melting Point: | 280°C (decompose) |
| Boiling Point: | 385.4 °C at 760 mmHg |
| Flash Point: | 186.9 °C |
| PSA: | 59.42000 |
| LogP: | 1.94160 |
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Specification
The 4-Quinolinecarboxylicacid, 6-methoxy-, with the CAS registry number of 86-68-0, is also known as Quininic acid and 6-Methoxy-4-quinolinecarboxylic acid. This chemical's molecular formula is C11H9NO3 and molecular weight is 203.19. What's more, its IUPAC name is 6-Methoxyquinoline-4-carboxylic acid.
Physical properties about 4-Quinolinecarboxylicacid, 6-methoxy- are: (1)ACD/LogP: 1.85; (2)# of Rule of 5 Violations: 0; (3)ACD/BCF (pH 5.5): 1; (4)ACD/BCF (pH 7.4): 1; (5)ACD/KOC (pH 5.5): 1; (6)ACD/KOC (pH 7.4): 1; (7)#H bond acceptors: 4; (8)#H bond donors: 1; (9)#Freely Rotating Bonds: 2; (10)Polar Surface Area: 48.42 Å2; (11)Index of Refraction: 1.648; (12)Molar Refractivity: 55.79 cm3; (13)Molar Volume: 153.3 cm3; (14)Polarizability: 22.11×10-24 cm3; (15)Surface Tension: 58.5 dyne/cm; (16)Density: 1.325 g/cm3; (17)Flash Point: 186.9 °C; (18)Enthalpy of Vaporization: 66.9 kJ/mol; (19)Boiling Point: 385.4 °C at 760 mmHg; (20)Vapour Pressure: 1.25E-06 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1) SMILES: O=C(O)c1c2cc(OC)ccc2ncc1
(2) InChI: InChI=1/C11H9NO3/c1-15-7-2-3-10-9(6-7)8(11(13)14)4-5-12-10/h2-6H,1H3,(H,13,14)
(3) InChIKey: XXLFLUJXWKXUGS-UHFFFAOYAD