CAS No.587886-26-8,2-(TRIFLUOROMETHYL)QUINOLINE-3-CARBOXYLIC ACID Suppliers

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Basic Information

Molecular Structure:
CAS No.:	587886-26-8
Name:	2-(TRIFLUOROMETHYL)QUINOLINE-3-CARBOXYLIC ACID
Article Data:	3

Formula:	C₁₁H₆F₃NO₂
Molecular Weight:	241.169
Synonyms:	2-(Trifluoromethyl)quinoline-3-carboxylic acid;
EINECS:	604-604-1
Density:	1.481 g/cm³
Melting Point:	207-209 °C(Solv: methanol (67-56-1))
Boiling Point:	321.2 °C at 760 mmHg
Flash Point:	148.1 °C
Hazard Symbols:	Xi
PSA:	50.19000
LogP:	2.95180

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Specification

The 3-Quinolinecarboxylicacid, 2-(trifluoromethyl)-, with the CAS registry number of 587886-26-8, is also known as 2-Trifluoromethyl-quinoline-3-carboxylic acid. 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 241.17. What's more, its IUPAC name is 2-(Trifluoromethyl)quinoline-3-carboxylic acid.

Physical properties about 3-Quinolinecarboxylicacid, 2-(trifluoromethyl)- are: (1)ACD/LogP: 2.73; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.06; (4)ACD/LogD (pH 7.4): -0.41; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 1.56; (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: 1.578; (14)Molar Refractivity: 54.09 cm³; (15)Molar Volume: 162.8 cm³; (16)Surface Tension: 46.2 dyne/cm; (17)Density: 1.481 g/cm³; (18)Flash Point: 148.1 °C; (19)Enthalpy of Vaporization: 59.43 kJ/mol; (20)Boiling Point: 321.2 °C at 760 mmHg; (21)Vapour Pressure: 0.000125 mmHg at 25 °C.

Preparation: this chemical is prepared by reaction of 2-Trifluoromethyl-quinoline with Carbon dioxide. This reaction needs reagents Diisopropylamine and Butyllithium. Meanwhile, it needs solvents Tetrahydrofuran and Hexane. The reaction time is 2 hours with reaction temperature of -75 °C. The yield is about 31 %.

You can still convert the following datas into molecular structure:
(1) SMILES: FC(F)(F)c1nc2ccccc2cc1C(=O)O
(2) InChI: InChI=1/C11H6F3NO2/c12-11(13,14)9-7(10(16)17)5-6-3-1-2-4-8(6)15-9/h1-5H,(H,16,17)
(3) InChIKey: VIUDHZOBRHLGGI-UHFFFAOYAL