3,3'-DINITROBENZIDINE

The [1,1'-Biphenyl]-4,4'-diamine,3,3'-dinitro-, with the CAS registry number 6271-79-0, is also known as 3,3'-Dinitrobenzidine. It belongs to the product category of Aromatics. Its EINECS number is 228-457-3. This chemical's molecular formula is C₁₂H₁₀N₄O₄ and molecular weight is 274.23. What's more, its IUPAC name is 4-(4-amino-3-nitrophenyl)-2-nitroaniline. Its classification code is Mutation data.

Physical properties of [1,1'-Biphenyl]-4,4'-diamine,3,3'-dinitro- are: (1)ACD/LogP: 2.95; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.95; (4)ACD/LogD (pH 7.4): 2.95; (5)ACD/BCF (pH 5.5): 102.87; (6)ACD/BCF (pH 7.4): 102.87; (7)ACD/KOC (pH 5.5): 959.44; (8)ACD/KOC (pH 7.4): 959.44; (9)#H bond acceptors: 8; (10)#H bond donors: 4; (11)#Freely Rotating Bonds: 5; (12)Polar Surface Area: 98.12 Å²; (13)Index of Refraction: 1.721; (14)Molar Refractivity: 72.4 cm³; (15)Molar Volume: 182.9 cm³; (16)Polarizability: 28.7×10^-24cm³; (17)Surface Tension: 77.7 dyne/cm; (18)Density: 1.498 g/cm³; (19)Flash Point: 254.6 °C; (20)Enthalpy of Vaporization: 76.53 kJ/mol; (21)Boiling Point: 497.4 °C at 760 mmHg; (22)Vapour Pressure: 4.98E-10 mmHg at 25°C.

When you are using this chemical, please be cautious about it as the following:
It is harmful by inhalation, in contact with skin and if swallowed. You should not breathe dust. When using it, you need wear suitable protective clothing, gloves and eye/face protection.

You can still convert the following datas into molecular structure:
(1)Canonical SMILES: C1=CC(=C(C=C1C2=CC(=C(C=C2)N)[N+](=O)[O-])[N+](=O)[O-])N
(2)InChI: InChI=1S/C12H10N4O4/c13-9-3-1-7(5-11(9)15(17)18)8-2-4-10(14)12(6-8)16(19)20/h1-6H,13-14H2
(3)InChIKey: OCEINMLGYDSKFW-UHFFFAOYSA-N