4-Bromo-4'-n-heptylbiphenyl

The 4-Bromo-4'-n-heptylbiphenyl, with the CAS registry number of 58573-93-6, is also known as 4'-Heptyl-4-bromobiphenyl. It belongs to the product categories of Biphenyls (Building Blocks for Liquid Crystals); Building Blocks for Liquid Crystals; Functional Materials. This chemical's molecular formula is C₁₉H₂₃Br and molecular weight is 331.29. What's more, its systematic name is called 4-Bromo-4'-heptylbiphenyl. In addition, it must be stored in airtight containers and placed in a dry, cool place. Meanwhile, it should be avoided contact with moisture.

Physical properties about 4-Bromo-4'-n-heptylbiphenyl are: (1)ACD/LogP: 8.53; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 8.53; (4)ACD/LogD (pH 7.4): 8.53; (5)ACD/BCF (pH 5.5): 1000000; (6)ACD/BCF (pH 7.4): 1000000; (7)ACD/KOC (pH 5.5): 1038167.19; (8)ACD/KOC (pH 7.4): 1038167.19; (9)#H bond acceptors: 0; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 7; (12)Polar Surface Area: 0 Å²; (13)Index of Refraction: 1.55; (14)Molar Refractivity: 91.24 cm³; (15)Molar Volume: 286.2 cm³; (16)Surface Tension: 37.1 dyne/cm; (17)Density: 1.157 g/cm³; (18)Flash Point: 191.6 °C; (19)Enthalpy of Vaporization: 63.23 kJ/mol; (20)Boiling Point: 406.2 °C at 760 mmHg; (21)Vapour Pressure: 1.94E-06 mmHg at 25 °C.

Uses: it is used to produce other chemicals. For example, it is used to produce 4'-Heptyl-biphenyl-4-carbaldehyde. The reaction needs reagent n-BuLi and solvent Tetrahydrofuran. The reaction time is 12 hours. Other condition of this reaction is -78 °C to r.t.. The yield is about 67 %.

You can still convert the following datas into molecular structure:
(1) SMILES: Brc2ccc(c1ccc(cc1)CCCCCCC)cc2
(2) InChI: InChI=1/C19H23Br/c1-2-3-4-5-6-7-16-8-10-17(11-9-16)18-12-14-19(20)15-13-18/h8-15H,2-7H2,1H3
(3) InChIKey: RJQRJLCQHIMUQO-UHFFFAOYAZ