3-Quinolinecarboxylicacid, 4-hydroxy-6-(trifluoromethyl)- supplier

Name
4-HYDROXY-6-(TRIFLUOROMETHYL)-3-QUINOLINECARBOXYLIC ACID
EINECS
CAS No. 49713-47-5
Article Data3
CAS DataBase
Density 1.55 g/cm³
Solubility
Melting Point
Formula C₁₁H₆F₃NO₃
Boiling Point 358.3 °C at 760 mmHg
Molecular Weight 257.169
Flash Point 170.5 °C
Transport Information
Appearance
Safety
Risk Codes 22
Molecular Structure
Hazard Symbols Xi
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-;
PSA 70.16000
LogP 2.24510

3-Quinolinecarboxylicacid, 4-hydroxy-6-(trifluoromethyl)- Specification

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

Product Name

4-HYDROXY-6-(TRIFLUOROMETHYL)-3-QUINOLINECARBOXYLIC ACID

3-Quinolinecarboxylicacid, 4-hydroxy-6-(trifluoromethyl)- Specification

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