3-AMINO-5-NITROBENZOTRIFLUORIDE

The systematic name of 3-Amino-5-nitrobenzotrifluoride is 3-nitro-5-(trifluoromethyl)aniline. With the CAS registry number 401-94-5, it is also named as Benzenamine,3-nitro-5-(trifluoromethyl)-. The product's category is Amines and Anilines. In addition, its molecular formula is C₇H₅F₃N₂O₂ and molecular weight is 206.12.

The other characteristics of 3-Amino-5-nitrobenzotrifluoride can be summarized as: (1)ACD/LogP: 2.92; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.92; (4)ACD/LogD (pH 7.4): 2.92; (5)ACD/BCF (pH 5.5): 98.18; (6)ACD/BCF (pH 7.4): 98.19; (7)ACD/KOC (pH 5.5): 927.9; (8)ACD/KOC (pH 7.4): 927.93; (9)#H bond acceptors: 4; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 49.06 Å²; (13)Index of Refraction: 1.525; (14)Molar Refractivity: 42.01 cm³; (15)Molar Volume: 137 cm³; (16)Polarizability: 16.65×10^-24cm³; (17)Surface Tension: 40.5 dyne/cm; (18)Density: 1.503 g/cm³; (19)Flash Point: 123.5 °C; (20)Melting Point: 77-81 °C; (21)Enthalpy of Vaporization: 51.94 kJ/mol; (22)Boiling Point: 280.7 °C at 760 mmHg; (23)Vapour Pressure: 0.00373 mmHg at 25 °C.

When you are using this chemical, please be cautious about it as the following: it is irritating to eyes, respiratory system and skin. It is also harmful by inhalation, in contact with skin and if swallowed. In case of contact with eyes, please rinse immediately with plenty of water and seek medical advice. And you should wear suitable protective clothing, gloves and eye/face protection.

People can use the following data to convert to the molecule structure.
(1)SMILES: O=[N+]([O-])c1cc(cc(N)c1)C(F)(F)F
(2)InChI: InChI=1/C7H5F3N2O2/c8-7(9,10)4-1-5(11)3-6(2-4)12(13)14/h1-3H,11H2
(3)InChIKey: LTVWXWWSCLXXAT-UHFFFAOYAX
(4)Std. InChI: InChI=1S/C7H5F3N2O2/c8-7(9,10)4-1-5(11)3-6(2-4)12(13)14/h1-3H,11H2
(5)Std. InChIKey: LTVWXWWSCLXXAT-UHFFFAOYSA-N