4,4''-DINITRO-P-TERPHENYL

The 4,4''-Dinitro-(1,1',4',1'')terphenyl, with the CAS registry number 3282-11-9, is also known as p-Terphenyl, 4,4''-dinitro-. This chemical's molecular formula is C₁₈H₁₂N₂O₄ and molecular weight is 320.30. Its IUPAC name and systematic name are the same which is called 1,4-bis(4-nitrophenyl)benzene.

Physical properties of 4,4''-Dinitro-(1,1',4',1'')terphenyl: (1)ACD/LogP: 4.87; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 4.87; (4)ACD/LogD (pH 7.4): 4.87; (5)ACD/BCF (pH 5.5): 2936.93; (6)ACD/BCF (pH 7.4): 2936.93; (7)ACD/KOC (pH 5.5): 10566.08; (8)ACD/KOC (pH 7.4): 10566.08; (9)#H bond acceptors: 6; (10)#Freely Rotating Bonds: 4; (11)Index of Refraction: 1.646; (12)Molar Refractivity: 88.52 cm³; (13)Molar Volume: 243.6 cm³; (14)Surface Tension: 55.4 dyne/cm; (15)Density: 1.314 g/cm³; (16)Melting Point: 277-278 °C; (17)Flash Point: 260.2 °C; (18)Enthalpy of Vaporization: 78.02 kJ/mol; (19)Boiling Point: 534.4 °C at 760 mmHg; (20)Vapour Pressure: 5.85E-11 mmHg at 25°C.

Preparation: this chemical can be prepared by 1-iodo-4-nitro-benzene and 2,2'-(1,4-diphenylene)bis(4,4,5,5-tetramethyl-1,3,2-dioxoborolane). This reaction is a kind of Suzuki cross-coupling reaction. It will need reagent Ag₂CO₃ and solvent tetrahydrofuran. What's more, it also need catalytic agent Pd(PPh₃)₄. The reaction time is 16 hours. The yield is about 86%.

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

You can still convert the following datas into molecular structure:
(1)Canonical SMILES: C1=CC(=CC=C1C2=CC=C(C=C2)[N+](=O)[O-])C3=CC=C(C=C3)[N+](=O)[O-]
(2)InChI: InChI=1S/C18H12N2O4/c21-19(22)17-9-5-15(6-10-17)13-1-2-14(4-3-13)16-7-11-18(12-8-16)20(23)24/h1-12H
(3)InChIKey: MHOAYDHUNGLDTB-UHFFFAOYSA-N