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Name |
4-Quinolinecarboxylic acid, 3-(trifluoromethyl)- |
EINECS | N/A |
CAS No. | 588702-65-2 | Density | 1.481 g/cm3 |
PSA | 50.19000 | LogP | 2.95180 |
Solubility | N/A | Melting Point |
N/A |
Formula | C11H6F3NO2 | Boiling Point | 339.1 °C at 760 mmHg |
Molecular Weight | 241.166 | Flash Point | 158.9 °C |
Transport Information | N/A | Appearance | N/A |
Safety | Risk Codes | N/A | |
Molecular Structure | Hazard Symbols | N/A | |
Synonyms |
3-(TRIFLUOROMETHYL)QUINOLINE-4-CARBOXYLIC ACID;4-Quinolinecarboxylic acid, 3-(trifluoroMethyl)- |
Article Data | 2 |
The CAS registry number of 4-Quinolinecarboxylic acid, 3-(trifluoromethyl)- is 588702-65-2. It belongs to the product categories of Carboxylic Acids; Quinolines, Isoquinolines & Quinoxalines; Carboxylic Acids; Quinolines, Isoquinolines & Quinoxalines. This chemical's molecular formula is C11H6F3NO2 and molecular weight is 241.166. What's more, its IUPAC name is 3-(Trifluoromethyl)quinoline-4-carboxylic acid.
Physical properties about 4-Quinolinecarboxylic acid, 3-(trifluoromethyl)- are: (1)ACD/LogP: 3.36; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.36; (4)ACD/LogD (pH 7.4): 0.22; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 1.59; (8)ACD/KOC (pH 7.4): 1.14; (9)#H bond acceptors: 3; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 39.19 Å2; (13)Index of Refraction: 1.578; (14)Molar Refractivity: 54.09 cm3; (15)Molar Volume: 162.8 cm3; (16)Polarizability: 21.44×10-24 cm3; (17)Surface Tension: 46.2 dyne/cm; (18)Density: 1.481 g/cm3; (19)Flash Point: 158.9 °C; (20)Enthalpy of Vaporization: 61.49 kJ/mol; (21)Boiling Point: 339.1 °C at 760 mmHg; (22)Vapour Pressure: 3.64E-05 mmHg at 25 °C.
Preparation of 4-Quinolinecarboxylic acid, 3-(trifluoromethyl)-: this chemical is prepared by reaction of Carbon dioxide with 3-Trifluoromethyl-quinoline. The reaction needs reagent Lithium diisopropylamide. Meanwhile, it needs solvents Tetrahydrofuran and Hexane. The reaction time is 2 hours with reaction temperature of -75 °C. The yield is about 32 %.
You can still convert the following datas into molecular structure:
(1) SMILES: FC(F)(F)c1c(c2ccccc2nc1)C(=O)O
(2) InChI: InChI=1/C11H6F3NO2/c12-11(13,14)7-5-15-8-4-2-1-3-6(8)9(7)10(16)17/h1-5H,(H,16,17)
(3) InChIKey: WBOBVHAOJMZKLF-UHFFFAOYAX