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| CAS No.: | 18706-39-3 |
|---|---|
| Name: | 2-(TRIFLUOROMETHYL)QUINOLINE-4-CARBOXYLIC ACID 97 |
| Article Data: | 6 |
| Molecular Structure: | |
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| Formula: | C11H6F3NO2 |
| Molecular Weight: | 241.1674 |
| Synonyms: | 2-(Trifluoromethyl)-4-quinolinecarboxylicacid;Cinchoninicacid, 2-(trifluoromethyl)- (8CI);2-Trifluoromethyl-4-carboxyquinoline; |
| Density: | 1.241 g/cm3 |
| Melting Point: | 181-182℃ (chloroform ethyl acetate ) |
| Boiling Point: | 323.732 °C at 760 mmHg |
| Flash Point: | 149.588 °C |
| Risk Codes: | 20/21/22 |
| Safety: | 24/25-36/37 |
| PSA: | 50.19000 |
| LogP: | 2.95180 |
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Specification
The 2-(Trifluoromethyl)quinoline-4-carboxylic acid, with the CAS registry number 18706-39-3, is also known as 4-Quinolinecarboxylic acid, 2-(trifluoromethyl)-. 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. Its systematic name is called 2-(trifluoromethyl)quinoline-4-carboxylic acid.
Physical properties of 2-(Trifluoromethyl)quinoline-4-carboxylic acid: (1)ACD/LogP: 2.21; (2)ACD/BCF (pH 5.5): 1; (3)ACD/BCF (pH 7.4): 1; (4)ACD/KOC (pH 5.5): 1; (5)ACD/KOC (pH 7.4): 1; (6)#H bond acceptors: 3; (7)#H bond donors: 1; (8)#Freely Rotating Bonds: 1; (9)Index of Refraction: 1.579; (10)Molar Refractivity: 54.097 cm3; (11)Molar Volume: 162.813 cm3; (12)Surface Tension: 46.251 dyne/cm; (13)Density: 1.481 g/cm3; (14)Flash Point: 149.588 °C; (15)Enthalpy of Vaporization: 59.718 kJ/mol; (16)Boiling Point: 323.732 °C at 760 mmHg; (17)Vapour Pressure: 0 mmHg at 25°C.
Preparation: this chemical can be prepared by carbon dioxide and 2-trifluoromethyl-4-bromoquinoline. This reaction will need reagent butyllithium and solvent tetrahydrofuran, hexane. The reaction time is 40 min with reaction temperature of -75 °C. The yield is about 74%.
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You can still convert the following datas into molecular structure:
(1)SMILES: FC(F)(F)c1nc2ccccc2c(c1)C(=O)O
(2)InChI: InChI=1/C11H6F3NO2/c12-11(13,14)9-5-7(10(16)17)6-3-1-2-4-8(6)15-9/h1-5H,(H,16,17)
(3)InChIKey: BHRSRGUVJGTOBA-UHFFFAOYAZ