2-Propenoic acid, 3-[1,1'-biphenyl]-3-yl- CAS NO.60521-26-8

1. Introduction of 3-(3-Biphenylyl)acrylic acid
3-(3-Biphenylyl)acrylic acid is also called as 2-Propenoic acid, 3-[1,1'-biphenyl]-3-yl-. Its molecular formula is C₁₅H₁₂O₂ and molecular weight is 224.25.

2. Properties of 3-(3-Biphenylyl)acrylic acid
(1)ACD/LogP: 4.17±0.36; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3.04; (4)ACD/LogD (pH 7.4): 1.25; (5)ACD/BCF (pH 5.5): 65.01; (6)ACD/BCF (pH 7.4): 1.04; (7)ACD/KOC (pH 5.5): 330.62; (8)ACD/KOC (pH 7.4): 5.27; (9)#H bond acceptors: 2; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 37.3  2; (13)Index of Refraction: 1.637; (14)Molar Refractivity: 68.3±0.3 cm³; (15)Molar Volume: 190.3±3.0 cm³; (16)Polarizability: 27.1±0.5×10-24cm³; (17)Surface Tension: 49.7±3.0 dyne/cm; (18)Density: 1.2±0.1 g/cm3; (19)Flash Point: 317.7±13.8 °C; (20)Enthalpy of Vaporization: 71.5±3.0 kJ/mol; (21)Boiling Point: 424.1±24.0 °C at 760 mmHg; (22)Vapour Pressure: 0.0±1.1 mmHg at 25 °C.

3. Structure Descriptors of 3-(3-Biphenylyl)acrylic acid
(1) SMILES: c1ccc(cc1)c2cccc(c2)C=CC(=O)O
(2) InChI: InChI=1S/C15H12O2/c16-15(17)10-9-12-5-4-8-14(11-12)13-6-2-1-3-7-13/h1-11H,(H,16,17)
(3) InChIKey: QQQNPVHFBDPNNA-UHFFFAOYSA-N