Benzonitrile,2-[2-[4-[2-(3-cyanophenyl)ethenyl]phenyl]ethenyl]- (79026-03-2)

The Fluorescent Brightener ER-III with cas registry number of 79026-03-2 is also called 2-[2-[4-[2-(3-Cyanophenyl)ethenyl]phenyl]ethenyl]-benzonitrile. Its EINECS registry number is 279-038-7. Its IUPAC name is called 2-[(E)-2-[4-[(E)-2-(3-cyanophenyl)ethenyl]phenyl]ethenyl]benzonitrile. The systematic name is called 2-[(E)-2-{4-[(E)-2-(3-cyanophenyl)ethenyl]phenyl}ethenyl]benzonitrile. This chemical belongs to the classification code of TSCA Flag P [A commenced PMN (Premanufacture Notice) substance].

Physical properties about this chemical are: (1)ACD/LogP: 6.30; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 6.3; (4)ACD/LogD (pH 7.4): 6.3; (5)ACD/BCF (pH 5.5): 36238.86; (6)ACD/BCF (pH 7.4): 36238.86; (7)ACD/KOC (pH 5.5): 63832.35; (8)ACD/KOC (pH 7.4): 63832.35; (9)#H bond acceptors: 2; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 4; (12)Polar Surface Area: 47.58 Å²; (13)Index of Refraction: 1.66; (14)Molar Refractivity: 103.64 cm³; (15)Molar Volume: 280.4 cm³; (16)Surface Tension: 59.9 dyne/cm; (17)Density: 1.18 g/cm³; (18)Flash Point: 266 °C; (19)Enthalpy of Vaporization: 84.17 kJ/mol; (20)Boiling Point: 559.4 °C at 760 mmHg; (21)Vapour Pressure: 1.51E-12 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES:N#Cc3ccccc3\C=C\c2ccc(\C=C\c1cccc(C#N)c1)cc2;
(2)InChI:InChI=1/C24H16N2/c25-17-22-5-3-4-21(16-22)13-12-19-8-10-20(11-9-19)14-15-23-6-1-2-7-24(23)18-26/h1-16H/b13-12+,15-14+;
(3)InChIKey:JRVKAPLKKVWGKU-SQIWNDBBBS