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| CAS No.: | 35973-14-9 |
|---|---|
| Name: | 6-CHLORO-4-HYDROXYQUINOLINE-3-CARBOXYLIC ACID |
| Article Data: | 7 |
| Molecular Structure: | |
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| Formula: | C10H6ClNO3 |
| Molecular Weight: | 223.61 |
| Synonyms: | NSC 79880;3-Quinolinecarboxylic acid, 6-chloro-1,4-dihydro-4-oxo-; |
| EINECS: | -0 |
| Density: | 1.601 g/cm3 |
| Boiling Point: | 416.49 °C at 760 mmHg |
| Flash Point: | 205.686 °C |
| PSA: | 70.42000 |
| LogP: | 2.29200 |
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Specification
The 6-Chloro-4-hydroxyquinoline-3-carboxylic acid, with the CAS registry number 35973-14-9, has the systematic name of 6-chloro-4-oxo-1,4-dihydroquinoline-3-carboxylic acid. It belongs to the product category of Pharmacetical. And the molecular formula of the chemical is C10H6ClNO3.
The characteristics of 6-Chloro-4-hydroxyquinoline-3-carboxylic acid are as followings: (1)ACD/LogP: 3.27; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.52; (4)ACD/LogD (pH 7.4): 0.18; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 1.69; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 4; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 46.61 Å2; (13)Index of Refraction: 1.648; (14)Molar Refractivity: 52.5 cm3; (15)Molar Volume: 144.2 cm3; (16)Polarizability: 20.81×10-24cm3; (17)Surface Tension: 64.7 dyne/cm; (18)Density: 1.549 g/cm3; (19)Flash Point: 195.2 °C; (20)Enthalpy of Vaporization: 68.53 kJ/mol; (21)Boiling Point: 399.1 °C at 760 mmHg; (22)Vapour Pressure: 4.36E-07 mmHg at 25°C.
Preparation of 6-Chloro-4-hydroxyquinoline-3-carboxylic acid: This chemical can be prepared by 6-chloro-4-hydroxy-quinoline-3-carboxylic acid ethyl ester. The reaction will need reagent 2 N aq. NaOH. The reaction time is 1.5 hours with heating.
Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: Clc2ccc1c(C(=O)\C(=C/N1)C(=O)O)c2
(2)InChI: InChI=1/C10H6ClNO3/c11-5-1-2-8-6(3-5)9(13)7(4-12-8)10(14)15/h1-4H,(H,12,13)(H,14,15)
(3)InChIKey: CDPXSMNKRFLXHU-UHFFFAOYAI