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35853-50-0

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Basic Information
CAS No.: 35853-50-0
Name: CARBOXYMEFLOQUINE
Article Data: 5
Molecular Structure:
Molecular Structure of 35853-50-0 (CARBOXYMEFLOQUINE)
Formula: C12H5F6NO2
Molecular Weight: 309.168
Synonyms: Carboxymefloquine;Ro 21-5104;2,8-bis(trifluoromethyl)quinoline-4-carboxylic acid;4-quinolinecarboxylic acid, 2,8-bis(trifluoromethyl)-;
Density: 1.574 g/cm3
Melting Point: 212-214 °C
Boiling Point: 330.8 °C at 760 mmHg
Flash Point: 153.9 °C
Appearance: Off-white to beige solid
PSA: 50.19000
LogP: 3.97060
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Specification

The 4-Quinolinecarboxylicacid, 2,8-bis(trifluoromethyl)-, with the CAS registry number 35853-50-0, has the systematic name of 2,8-bis(trifluoromethyl)quinoline-4-carboxylic acid. It is a kind of off-white to beige solid, and belongs to the product category of Metabolites. And the molecular formula of the chemical is C12H5F6NO2.

The characteristics of 4-Quinolinecarboxylicacid, 2,8-bis(trifluoromethyl)- are as followings: (1)ACD/LogP: 3.23; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.17; (4)ACD/LogD (pH 7.4): 0.08; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 1.18; (8)ACD/KOC (pH 7.4): 1; (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: 1.513; (14)Molar Refractivity: 59.07 cm3; (15)Molar Volume: 196.3 cm3; (16)Polarizability: 23.41×10-24cm3; (17)Surface Tension: 36.2 dyne/cm; (18)Density: 1.574 g/cm3; (19)Flash Point: 153.9 °C; (20)Enthalpy of Vaporization: 60.53 kJ/mol; (21)Boiling Point: 330.8 °C at 760 mmHg; (22)Vapour Pressure: 6.48E-05 mmHg at 25°C.
 
Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: FC(F)(F)c1cccc2c(cc(nc12)C(F)(F)F)C(=O)O
(2)InChI: InChI=1/C12H5F6NO2/c13-11(14,15)7-3-1-2-5-6(10(20)21)4-8(12(16,17)18)19-9(5)7/h1-4H,(H,20,21)
(3)InChIKey: QJTJIQBSZLFWFS-UHFFFAOYAF