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| CAS No.: | 1566-81-0 |
|---|---|
| Name: | 2-[3-[3-(Trifluoromethyl)phenyl]ureido]benzoic acid |
| Article Data: | 5 |
| Molecular Structure: | |
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| Formula: | C15H11F3N2O3 |
| Molecular Weight: | 324.2569 |
| Synonyms: | NS-1652 |
| Density: | 1.502 g/cm3 |
| Boiling Point: | 355.925 °C at 760 mmHg |
| Flash Point: | 169.057 °C |
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Specification
The 2-[3-[3-(Trifluoromethyl)phenyl]ureido]benzoic acid is an organic compound with the formula C15H11F3N2O3. The systematic name of this chemical is 2-({[3-(trifluoromethyl)phenyl]carbamoyl}amino)benzoic acid. With the CAS registry number 1566-81-0, it is also named as benzoic acid, 2-[[[[3-(trifluoromethyl)phenyl]amino]carbonyl]amino]-.
The other characteristics of this product can be summarized as: (1)ACD/LogP: 4.42; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3; (4)ACD/LogD (pH 7.4): 2; (5)ACD/BCF (pH 5.5): 49; (6)ACD/BCF (pH 7.4): 3; (7)ACD/KOC (pH 5.5): 164; (8)ACD/KOC (pH 7.4): 11; (9)#H bond acceptors: 5; (10)#H bond donors: 3; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 78.4 Å2; (13)Index of Refraction: 1.632; (14)Molar Refractivity: 76.982 cm3; (15)Molar Volume: 215.897 cm3; (16)Polarizability: 30.518×10-24 cm3; (17)Surface Tension: 53.828 dyne/cm; (18)Density: 1.502 g/cm3; (19)Flash Point: 169.057 °C; (20)Enthalpy of Vaporization: 63.431 kJ/mol; (21)Boiling Point: 355.925 °C at 760 mmHg; (22)Vapour Pressure: 0 mmHg at 25°C.
Preparation of 2-[3-[3-(Trifluoromethyl)phenyl]ureido]benzoic acid: It is obtained by condensation of 3-(trifluoromethyl)phenyl isocyanate (I) with anthranilic acid (II).
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People can use the following data to convert to the molecule structure.
1. SMILES:O=C(Nc1ccccc1C(=O)O)Nc2cc(ccc2)C(F)(F)F
2. InChI:InChI=1/C15H11F3N2O3/c16-15(17,18)9-4-3-5-10(8-9)19-14(23)20-12-7-2-1-6-11(12)13(21)22/h1-8H,(H,21,22)(H2,19,20,23)
3. InChIKey:CTNQAPPDQTYTHM-UHFFFAOYAV