3,5-diaminobenzotrifluoride (368-53-6)

The IUPAC name of this product is 5-(trifluoromethyl)benzene-1,3-diamine . With the CAS registry number 368-53-6, it is also named as 3,5-Benzotrifluorodiamine ; 3,5-Diaminobenzotrifluoride ; 4-13-00-00264 (Beilstein Handbook Reference) ; BRN 2966748 ; alpha,alpha,alpha-Trifluorotoluene-3,5-diamine ; 1,3-Benzeneamine, 5-((trifluoromethyl)- ; Toluene-3,5-diamine, alpha,alpha,alpha-trifluoro- (8CI) . The product's categories are trifluoromethylbenzene serise, amines, nitrogen compounds, organic building blocks and polyamines.

The 5-(Trifluoromethyl)-1,3-benzenediamine is mainly used as chemical intermediate. When heated to decomposition it emits toxic vapors of NO_x and F^-. This product is harmful if swallowed. And it may cause serious damage to the eyes. In case of contact with eyes, rinse immediately with plenty of water and seek medical advice. If you want to contact this product, you must wear eye / face protection.

The other characteristics of this product can be summarized as: (1)ACD/LogP: 2.03 ; (2)# of Rule of 5 Violations: 0 ; (3)ACD/LogD (pH 5.5): 2.02 ; (4)ACD/LogD (pH 7.4): 2.03 ; (5)ACD/BCF (pH 5.5): 20.26 ; (6)ACD/BCF (pH 7.4): 20.55 ; (7)ACD/KOC (pH 5.5): 298.58 ; (8)ACD/KOC (pH 7.4): 302.86 ; (9)#H bond acceptors: 2 ; (10)#H bond donors: 4 ; (11)#Freely Rotating Bonds: 2 ; (12)Index of Refraction: 1.535 ; (13)Molar Refractivity: 39.7 cm³ ; (14)Molar Volume: 127.5 cm³ ; (15)Polarizability: 15.74×10^-24 cm³ ; (16)Surface Tension: 37.7 dyne/cm ; (17)Enthalpy of Vaporization: 51.34 kJ/mol ; (18)Vapour Pressure: 0.00523 mmHg at 25°C ; (19)Exact Mass: 176.056133 ; (20)MonoIsotopic Mass: 176.056133 ; (21)Topological Polar Surface Area: 52 ; (22)Heavy Atom Count: 12.

People can use the following data to convert to the molecule structure. SMILES: FC(F)(F)c1cc(N)cc(N)c1; InChI: InChI=1/C7H7F3N2/c8-7(9,10)4-1-5(11)3-6(12)2-4/h1-3H,11-12H2; InChIKey: KZSXRDLXTFEHJM-UHFFFAOYAZ. 5-(Trifluoromethyl)-1,3-benzenediamine has many suppliers, such as Changzhou Sunlight Pharmaceutical Co., Ltd..

The following is the toxicity data which has been tested.