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CAS No.: | 49713-47-5 |
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Name: | 4-HYDROXY-6-(TRIFLUOROMETHYL)-3-QUINOLINECARBOXYLIC ACID |
Article Data: | 3 |
Molecular Structure: | |
Formula: | C11H6F3NO3 |
Molecular Weight: | 257.169 |
Synonyms: | 4-Hydroxy-6-(trifluoromethyl)-3-quinolinecarboxylicacid;4-oxo-6-(trifluoromethyl)-1,4-dihydroquinoline-3-carboxylic acid;3-quinolinecarboxylic acid, 1,4-dihydro-4-oxo-6-(trifluoromethyl)-;3-Quinolinecarboxylic acid, 4-hydroxy-6-(trifluoromethyl)-;4-hydroxy-6-(trifluoromethyl)quinoline-3-carboxylic acid;4-Hydroxy-6-(trifluoromethyl)-3-quinoline-; |
Density: | 1.55 g/cm3 |
Boiling Point: | 358.3 °C at 760 mmHg |
Flash Point: | 170.5 °C |
Hazard Symbols: | Xi |
Risk Codes: | 22 |
PSA: | 70.16000 |
LogP: | 2.24510 |
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The 3-Quinolinecarboxylicacid, 4-hydroxy-6-(trifluoromethyl)-, with the CAS registry number 49713-47-5, has the systematic name of 4-oxo-6-(trifluoromethyl)-1,4-dihydroquinoline-3-carboxylic acid. It belongs to the following product categories: Acids and Derivatives; Heterocycles; Quinoline&Isoquinoline. And the molecular formula of the chemical is C11H6F3NO3.
The characteristics of 3-Quinolinecarboxylicacid, 4-hydroxy-6-(trifluoromethyl)- are as followings: (1)ACD/LogP: 3.29; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.62; (4)ACD/LogD (pH 7.4): 0.85; (5)ACD/BCF (pH 5.5): 40.14; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 316.27; (8)ACD/KOC (pH 7.4): 5.32; (9)#H bond acceptors: 4; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 46.61Å2; (13)Index of Refraction: 1.547; (14)Molar Refractivity: 52.59 cm3; (15)Molar Volume: 165.8 cm3; (16)Polarizability: 20.84×10-24cm3; (17)Surface Tension: 46.9 dyne/cm; (18)Density: 1.55 g/cm3; (19)Flash Point: 170.5 °C; (20)Enthalpy of Vaporization: 63.71 kJ/mol; (21)Boiling Point: 358.3 °C at 760 mmHg; (22)Vapour Pressure: 9.33E-06 mmHg at 25°C.
Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: FC(F)(F)c2ccc1c(C(=O)\C(=C/N1)C(=O)O)c2
(2)InChI: InChI=1/C11H6F3NO3/c12-11(13,14)5-1-2-8-6(3-5)9(16)7(4-15-8)10(17)18/h1-4H,(H,15,16)(H,17,18)
(3)InChIKey: VUPSPASQZKLXMI-UHFFFAOYAB