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2-Thiazolecarboxylicacid, 4-(trifluoromethyl)- (944900-55-4)

Identification
Name:2-Thiazolecarboxylicacid, 4-(trifluoromethyl)-
Synonyms:2-Thiazolecarboxylic acid, 4-(trifluoromethyl)-;
CAS:944900-55-4
Molecular Formula: C5H2F3NO2S
Molecular Weight: 197.14
InChI: InChI=1/C5H2F3NO2S/c6-5(7,8)2-1-12-3(9-2)4(10)11/h1H,(H,10,11)
Molecular Structure: (C5H2F3NO2S) 2-Thiazolecarboxylic acid, 4-(trifluoromethyl)-;
Properties
Density:1.668 g/cm3
Refractive index:1.498
Specification:

The 4-(Trifluoromethyl)thiazole-2-carboxylic acid with the cas number 944900-55-4 is also called 2-Thiazolecarboxylic acid, 4-(trifluoromethyl)-. Both the systematic name and IUPAC name are 4-(trifluoromethyl)-1,3-thiazole-2-carboxylic acid. Its molecular formula is C5H2F3NO2S.

The properties of the chemical are: (1)ACD/LogP: 0.83; (2)# of Rule of 5 Violations: 0; (3)ACD/BCF (pH 5.5): 1; (4)ACD/BCF (pH 7.4): 1; (5)ACD/KOC (pH 5.5): 1; (6)ACD/KOC (pH 7.4): 1; (7)#H bond acceptors: 3; (8)#H bond donors: 1; (9)#Freely Rotating Bonds: 1; (10)Polar Surface Area: 78.43 Å2; (11)Index of Refraction: 1.498; (12)Molar Refractivity: 34.638 cm3; (13)Molar Volume: 118.177 cm3; (14)Polarizability: 13.732×10-24cm3; (15)Surface Tension: 43.741 dyne/cm; (16)Enthalpy of Vaporization: 56.387 kJ/mol; (17)Vapour Pressure: 0.001 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: c1c(nc(s1)C(=O)O)C(F)(F)F
(2)InChI: InChI=1/C5H2F3NO2S/c6-5(7,8)2-1-12-3(9-2)4(10)11/h1H,(H,10,11)
(3)InChIKey: UJIAFLBUSAICKJ-UHFFFAOYAO

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