1,3-Diphenylisobenzofuran

The 1,3-Diphenylisobenzofuran, with CAS registry number 5471-63-6, has the systematic name of 1,3-diphenyl-2-benzofuran. This chemical is a kind of yellow to greenish needle-like crystalline solid. And it should be stored at the temperature of 0-6°C. The main use of this chemical is for organic synthesis. When use this chemical, do not breathe dust and avoid contact with skin and eyes. What's more, its EINECS is 226-808-5.

Physical properties of 1,3-Diphenylisobenzofuran: (1)ACD/LogP: 6.47; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 6.47; (4)ACD/LogD (pH 7.4): 6.47; (5)ACD/BCF (pH 5.5): 48948.05; (6)ACD/BCF (pH 7.4): 48948.05; (7)ACD/KOC (pH 5.5): 79157.98; (8)ACD/KOC (pH 7.4): 79157.98; (9)#H bond acceptors: 1; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 13.14 Å²; (13)Index of Refraction: 1.642; (14)Molar Refractivity: 85.57 cm³; (15)Molar Volume: 236.9 cm³; (16)Polarizability: 33.92×10^-24cm³; (17)Surface Tension: 44.4 dyne/cm; (18)Density: 1.141 g/cm³; (19)Flash Point: 226.7 °C; (20)Enthalpy of Vaporization: 66.73 kJ/mol; (21)Boiling Point: 437.5 °C at 760 mmHg; (22)Vapour Pressure: 1.91E-07 mmHg at 25°C.

Uses of 1,3-Diphenylisobenzofuran: it can be used to produce 1,3-Diphenyl-1,3-epidioxido-phthalan. This reaction will need reagent CS₂.

You can still convert the following datas into molecular structure:
(1)SMILES: o2c(c1ccccc1c2c3ccccc3)c4ccccc4
(2)InChI: InChI=1/C20H14O/c1-3-9-15(10-4-1)19-17-13-7-8-14-18(17)20(21-19)16-11-5-2-6-12-16/h1-14H
(3)InChIKey: ZKSVYBRJSMBDMV-UHFFFAOYAT
(4)Std. InChI: InChI=1S/C20H14O/c1-3-9-15(10-4-1)19-17-13-7-8-14-18(17)20(21-19)16-11-5-2-6-12-16/h1-14H
(5)Std. InChIKey: ZKSVYBRJSMBDMV-UHFFFAOYSA-N