This chemical is called Benzoic acid, 3-nitro-4-(trifluoromethyl)-, and its systematic name is 3-nitro-4-(trifluoromethyl)benzoic acid. With the molecular formula of C8H4F3NO4, its molecular weight is 235.12. The CAS registry number of this chemical is 116965-16-3. Additionally, its product category is Benzoic Acid.
Other characteristics of the Benzoic acid, 3-nitro-4-(trifluoromethyl)- can be summarised as followings: (1)ACD/LogP: 3.09; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.7; (4)ACD/LogD (pH 7.4): -0.04; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 4.62; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 5; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 72.12 Å2; (13)Index of Refraction: 1.518; (14)Molar Refractivity: 44.7 cm3; (15)Molar Volume: 147.3 cm3; (16)Polarizability: 17.72×10-24cm3; (17)Surface Tension: 45.2 dyne/cm; (18)Density: 1.596 g/cm3; (19)Flash Point: 153.4 °C; (20)Enthalpy of Vaporization: 60.44 kJ/mol; (21)Boiling Point: 330 °C at 760 mmHg; (22)Vapour Pressure: 6.87E-05 mmHg at 25°C.
Production method of this chemical: The Benzoic acid, 3-nitro-4-(trifluoromethyl)- could be obtained by the reactant of 4-trifluoromethyl-benzoic acid. This reaction needs the reagent of HNO3 (d=1.5). The yield is 67 %. In addition, this reaction should be taken for 1 hour.
Uses of this chemical: The 3-amino-4-trifluoromethyl-benzoic acid could be obtained by the reactant of Benzoic acid, 3-nitro-4-(trifluoromethyl)-. This reaction needs the reagent of H2, and the solvent of methanol. The yield is 88 %. This reaction also needs the catalyst of Pd/A-Kohle.
When you are using this chemical, please be cautious about it as the following: This chemical is irritating to eyes, respiratory system and skin. You should wear suitable protective clothing if you use it. In case of contacting with eyes, rinse immediately with plenty of water and seek medical advice.
You can still convert the following datas into molecular structure:
1.SMILES: FC(F)(F)c1ccc(cc1[N+]([O-])=O)C(=O)O
2.InChI: InChI=1/C8H4F3NO4/c9-8(10,11)5-2-1-4(7(13)14)3-6(5)12(15)16/h1-3H,(H,13,14)
3.InChIKey: NIWGMOJIGTUDFT-UHFFFAOYAB
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