4-(4-N-BUTYLPHENYL)BENZOIC ACID

The [1,1'-Biphenyl]-4-carboxylicacid, 4'-butyl-, with CAS registry number 59662-46-3, belongs to the following product category: Biphenyl & Diphenyl ether. It has the systematic name of 4'-butylbiphenyl-4-carboxylic acid. And the chemical formula of this chemical is C₁₇H₁₈O₂.

Physical properties of [1,1'-Biphenyl]-4-carboxylicacid, 4'-butyl-: (1)ACD/LogP: 5.80; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 4.51; (4)ACD/LogD (pH 7.4): 2.94; (5)ACD/BCF (pH 5.5): 767.11; (6)ACD/BCF (pH 7.4): 20.76; (7)ACD/KOC (pH 5.5): 1730.48; (8)ACD/KOC (pH 7.4): 46.83; (9)#H bond acceptors: 2; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 5; (12)Polar Surface Area: 26.3 Å²; (13)Index of Refraction: 1.571; (14)Molar Refractivity: 76.58 cm³; (15)Molar Volume: 233 cm³; (16)Polarizability: 30.36×10^-24cm³; (17)Surface Tension: 43.5 dyne/cm; (18)Density: 1.091 g/cm³; (19)Flash Point: 192.9 °C; (20)Enthalpy of Vaporization: 70.25 kJ/mol; (21)Boiling Point: 413.5 °C at 760 mmHg; (22)Vapour Pressure: 1.41E-07 mmHg at 25°C.

Preparation: this chemical can be prepared by (4-butyl-phenyl)-dichloro-ethyl-silane. This reaction will need reagents KF, tri(2-furyl)phosphine and solvent dimethylformamide. The reaction time is 44 hour(s) with reaction temperature of 120 ℃. The yield is about 100%.

When you are using this chemical, please be cautious about it as the following:
The [1,1'-Biphenyl]-4-carboxylicacid, 4'-butyl- irritates to eyes, respiratory system and skin. When use it, wear suitable protective clothing, gloves and eye/face protection. If contact with eyes, rinse immediately with plenty of water and seek medical advice.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C(O)c2ccc(c1ccc(cc1)CCCC)cc2
(2)InChI: InChI=1/C17H18O2/c1-2-3-4-13-5-7-14(8-6-13)15-9-11-16(12-10-15)17(18)19/h5-12H,2-4H2,1H3,(H,18,19)
(3)InChIKey: BVBTVBVHIQDKKW-UHFFFAOYAS
(4)Std. InChI: InChI=1S/C17H18O2/c1-2-3-4-13-5-7-14(8-6-13)15-9-11-16(12-10-15)17(18)19/h5-12H,2-4H2,1H3,(H,18,19)
(5)Std. InChIKey: BVBTVBVHIQDKKW-UHFFFAOYSA-N