ETHYL 4'-METHOXY[1,1'-BIPHENYL]-4-CARBOXYLATE

The [1,1'-Biphenyl]-4-carboxylicacid, 4'-methoxy-, ethyl ester, with the CAS registry number 732-80-9, is also known as Ethyl 4'-methoxy[1,1'-biphenyl]-4-carboxylate. It belongs to the product categories of C12 to C63; Carbonyl Compounds; Esters. This chemical's molecular formula is C₁₆H₁₆O₃ and molecular weight is 256.3. What's more, its systematic name is ethyl 4'-methoxybiphenyl-4-carboxylate. It should be sealed and stored in dark, ventilated and dry places at the ambient temperature and be protected from light.

Physical properties of [1,1'-Biphenyl]-4-carboxylicacid, 4'-methoxy-, ethyl ester are: (1)ACD/LogP: 4.73; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 4.73; (4)ACD/LogD (pH 7.4): 4.73; (5)ACD/BCF (pH 5.5): 2312.56; (6)ACD/BCF (pH 7.4): 2312.56; (7)ACD/KOC (pH 5.5): 8904.58; (8)ACD/KOC (pH 7.4): 8904.58; (9)#H bond acceptors: 3; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 5; (12)Polar Surface Area: 35.53 Å²; (13)Index of Refraction: 1.547; (14)Molar Refractivity: 73.92 cm³; (15)Molar Volume: 233.1 cm³; (16)Polarizability: 29.3×10^-24 cm³; (17)Surface Tension: 38.8 dyne/cm; (18)Density: 1.099 g/cm³; (19)Flash Point: 162.8 °C; (20)Enthalpy of Vaporization: 63.56 kJ/mol; (21)Boiling Point: 386.6 °C at 760 mmHg; (22)Vapour Pressure: 3.5E-06 mmHg at 25°C.

Preparation: this chemical can be prepared by (4-methoxy-phenyl)-boronic acid and 4-ethoxycarbonyl-benzenediazonium; tetrafluoroborate at the temperature of 20 °C. This reaction will need reagent Pd(OAc)₂ and solvent dioxane with the reaction time of 56 hours. The yield is about 57%.

You can still convert the following datas into molecular structure:
(1)Canonical SMILES: O=C(OCC)c2ccc(c1ccc(OC)cc1)cc2
(2)InChI: InChI=1/C16H16O3/c1-3-19-16(17)14-6-4-12(5-7-14)13-8-10-15(18-2)11-9-13/h4-11H,3H2,1-2H3
(3)InChIKey: LGFDQZCUDVWAIQ-UHFFFAOYAP