Thiophene,2-(4-nitrophenyl)- (59156-21-7)

The 2-(4-Nitrophenyl)thiophene, with the CAS registry number 59156-21-7, is also called thiophene, 2-(4-nitrophenyl)-. The molecular formula of the chemical is C₁₀H₇NO₂S.

The characteristics of this chemical are as followings: (1)ACD/LogP: 3.40; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3.4; (4)ACD/LogD (pH 7.4): 3.4; (5)ACD/BCF (pH 5.5): 224.62; (6)ACD/BCF (pH 7.4): 224.62; (7)ACD/KOC (pH 5.5): 1677.95; (8)ACD/KOC (pH 7.4): 1677.95; (9)#H bond acceptors: 3; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 74.06 Å²; (13)Index of Refraction: 1.633; (14)Molar Refractivity: 55.77 cm³; (15)Molar Volume: 156 cm³; (16)Polarizability: 22.11×10^-24cm³; (17)Surface Tension: 52.1 dyne/cm; (18)Density: 1.315 g/cm³; (19)Flash Point: 158.7 °C; (20)Enthalpy of Vaporization: 55.92 kJ/mol; (21)Boiling Point: 338.8 °C at 760 mmHg; (22)Vapour Pressure: 0.000188 mmHg at 25°C.

Preparation of 2-(4-Nitrophenyl)thiophene: This chemical can be prepared by thiophene and 1-bromo-4-nitro-benzene. The reaction will need reagent Pd(PPh₃)₄, AcOK, N,N-dimethylacetamide(DMA), and the  reaction time is 12 hour with temperature of 150°C, and the yield is about 66%. 

Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: [O-][N+](=O)c2ccc(c1sccc1)cc2
(2)InChI: InChI=1/C10H7NO2S/c12-11(13)9-5-3-8(4-6-9)10-2-1-7-14-10/h1-7H
(3)InChIKey: YRKAJCGUTWECCT-UHFFFAOYAH