4,4'-Dinitro-3,3'-bis(trifluoromethyl)biphenyl (363-95-1)

The 4,4'-Dinitro-3,3'-bis(trifluoromethyl)biphenyl, with the CAS registry number 363-95-1, is also called 3,3'-Bis(trifluoromethyl)-4,4'-dinitrobiphenyl. It is a kind of irritant chemical, so you had better be cautious while dealing with it. And the molecular formula of the chemical is C₁₄H₆F₆N₂O₄.

The characteristics of 4,4'-Dinitro-3,3'-bis(trifluoromethyl)biphenyl are as followings: (1)ACD/LogP: 4.04; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 5; (4)ACD/LogD (pH 7.4): 5; (5)ACD/BCF (pH 5.5): 8020; (6)ACD/BCF (pH 7.4): 8020; (7)ACD/KOC (pH 5.5): 21686; (8)ACD/KOC (pH 7.4): 21686; (9)#H bond acceptors: 6; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 91.64 Å²; (13)Index of Refraction: 1.514; (14)Molar Refractivity: 73.896 cm³; (15)Molar Volume: 245.422 cm³; (16)Polarizability: 29.294×10^-24cm³; (17)Surface Tension: 37.176 dyne/cm; (18)Density: 1.549 g/cm³; (19)Flash Point: 213.841 °C; (20)Enthalpy of Vaporization: 65.886 kJ/mol; (21)Boiling Point: 429.974 °C at 760 mmHg; (22)Vapour Pressure: 0 mmHg at 25°C.

Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: FC(F)(F)c1cc(ccc1[N+]([O-])=O)c2ccc([N+]([O-])=O)c(c2)C(F)(F)F
(2)InChI: InChI=1/C14H6F6N2O4/c15-13(16,17)9-5-7(1-3-11(9)21(23)24)8-2-4-12(22(25)26)10(6-8)14(18,19)20/h1-6H
(3)InChIKey: XTBWIABPTZDUPM-UHFFFAOYAW