Name: 3-(4-Methylimidazol-1-yl)-5-trifluoromethylbenzoic acid
SKU: 641571-13-3

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Basic Information

Molecular Structure:
CAS No.:	641571-13-3
Name:	3-(4-Methylimidazol-1-yl)-5-trifluoromethylbenzoic acid
Article Data:	8

Formula:	C₁₂H₉F₃N₂O₂
Molecular Weight:	270.211
Synonyms:	3-(4-Methyl-1H-imidazol-1-yl)-5-(trifluoromethyl)benzoic acid;3-(4-Methylimidazol-1-yl)-5-trifluoromethylbenzoic acid;
Density:	1.407 g/cm³
Boiling Point:	423.524 °C at 760 mmHg
Flash Point:	209.94 °C
PSA:	55.12000
LogP:	2.89770

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Specification

The CAS registry number of Benzoic acid,3-(4-methyl-1H-imidazol-1-yl)-5-(trifluoromethyl)- is 641571-13-3. The systematic name is 3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)benzoic acid. In addition, the molecular formula is C₁₂H₉F₃N₂O₂ and the molecular weight is 270.21. It belongs to the class of API Intermediates.

Physical properties about Benzoic acid,3-(4-methyl-1H-imidazol-1-yl)-5-(trifluoromethyl)- are: (1)ACD/LogP: 2.51; (2)ACD/LogD (pH 5.5): 0.324; (3)ACD/BCF (pH 5.5): 1; (4)ACD/BCF (pH 7.4): 1; (5)ACD/KOC (pH 5.5): 3.591; (6)ACD/KOC (pH 7.4): 1; (7)#H bond acceptors: 4; (8)#H bond donors: 1; (9)#Freely Rotating Bonds: 2; (10)Polar Surface Area: 55.12 Å²; (11)Index of Refraction: 1.552; (12)Molar Refractivity: 61.422 cm³; (13)Molar Volume: 192.088 cm³; (14)Polarizability: 24.35 ×10^-24cm³; (15)Surface Tension: 39.379 dyne/cm; (16)Density: 1.407 g/cm³; (17)Flash Point: 209.94 °C; (18)Enthalpy of Vaporization: 71.462 kJ/mol; (19)Boiling Point: 423.524 °C at 760 mmHg.

You can still convert the following datas into molecular structure:
(1)SMILES: Cc1cn(cn1)c2cc(cc(c2)C(F)(F)F)C(=O)O
(2)InChI: InChI=1/C12H9F3N2O2/c1-7-5-17(6-16-7)10-3-8(11(18)19)2-9(4-10)12(13,14)15/h2-6H,1H3,(H,18,19)
(3)InChIKey: ZQOCDOFDUXPNGM-UHFFFAOYAA