4-N-OCTYLOXYBIPHENYL-4'-CARBOXYLIC ACID

This chemical is called [1,1'-Biphenyl]-4-carboxylicacid, 4'-(octyloxy)-, and it can also be named as 4'-Octyloxy-(1,1'-biphenyl)-4-carboxylic acid. With the molecular formula of C₂₁H₂₆O₃, its molecular weight is 326.43. The CAS registry number of this chemical is 59748-18-4, and its product category is Acids and Esters. Additionally, this chemical should be stored in the closed container in the cool and dry place. 

Other characteristics of the [1,1'-Biphenyl]-4-carboxylicacid, 4'-(octyloxy)- can be summarised as followings: (1)ACD/LogP: 7.29; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 6.04; (4)ACD/LogD (pH 7.4): 4.45; (5)ACD/BCF (pH 5.5): 11539.25; (6)ACD/BCF (pH 7.4): 295.28; (7)ACD/KOC (pH 5.5): 12463.98; (8)ACD/KOC (pH 7.4): 318.95; (9)#H bond acceptors: 3; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 10; (12)Polar Surface Area: 35.53 Ų; (13)Index of Refraction: 1.544; (14)Molar Refractivity: 96.88 cm³; (15)Molar Volume: 306.7 cm³; (16)Polarizability: 38.4×10^-24 cm³; (17)Surface Tension: 41.3 dyne/cm; (18)Density: 1.063 g/cm³; (19)Flash Point: 165.8 °C; (20)Enthalpy of Vaporization: 78.82 kJ/mol; (21)Boiling Point: 483.3 °C at 760 mmHg; (22)Vapour Pressure: 3.77E-10 mmHg at 25°C.

Uses of this chemical: The (S)-1-(Benzyloxycarbonyl)-2-methylbuthyl 4'-octocxybiphenyl-4-carboxylate could be obtained by the reactant of [1,1'-Biphenyl]-4-carboxylicacid, 4'-(octyloxy)- and (S)-2-Hydroxy-(S)-3-methylpentanoic acid benzyl ester. This reaction needs the reagents of DCC and 4-(N-pyrrolidino)pyridine, and the solvent of CH₂Cl₂. The yield is 33 %. This reaction should be taken for 6 hours at the ambient temperature.



You can still convert the following datas into molecular structure:
1.SMILES: O=C(O)c2ccc(c1ccc(OCCCCCCCC)cc1)cc2
2.InChI: InChI=1/C21H26O3/c1-2-3-4-5-6-7-16-24-20-14-12-18(13-15-20)17-8-10-19(11-9-17)21(22)23/h8-15H,2-7,16H2,1H3,(H,22,23)
3.InChIKey: YNBBQLUKHHSKPW-UHFFFAOYAE