2-PHENYL-BENZ[CD]INDOL-5(1H)-ONE

The Benz[cd]indol-5(1H)-one, 2-phenyl-, with the CAS registry number 75528-57-3, is also called 2-Phenyl-benz[cd]indol-5(1H)-one. This chemical's molecular formula is C₁₇H₁₁NO and molecular weight is 245.28. What's more, its systematic name is called 2-Phenylbenzo[cd]indol-5(1H)-one.

Physical properties about Benz[cd]indol-5(1H)-one, 2-phenyl- are: (1)ACD/LogP: 4.67; (2)#of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 4.67; (4)ACD/LogD (pH 7.4): 4.67; (5)ACD/BCF (pH 5.5): 2093.54; (6)ACD/BCF (pH 7.4): 2093.54; (7)ACD/KOC (pH 5.5): 8292.45; (8)ACD/KOC (pH 7.4): 8292.45; (9)#H bond acceptors: 2; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 22 Å²; (13)Index of Refraction: 1.74; (14)Molar Refractivity: 75.02 cm³; (15)Molar Volume: 186 cm³; (16)Polarizability: 29.74×10^-24 cm³; (17)Surface Tension: 62.7 dyne/cm; (18)Density: 1.318 g/cm³; (19)Flash Point: 261.8 °C; (20)Enthalpy of Vaporization: 77.84 kJ/mol; (21)Boiling Point: 508.1 °C at 760 mmHg; (22)Vapour Pressure: 1.91E-10 mmHg at 25 °C.

Preparation of 2-Phenyl-1H-benzo[cd]indol-5-one: this chemical can be prepared by Benzoesaeure-[2-phenylbenz(cd)indol-5-ylester]. This reaction needs reagent KOH and other condition of heating for 3 hours. The solvents of this reaction are methanol and H₂O. The yield is 50%. And the reaction equation is as followed: 

Uses of 2-Phenyl-1H-benzo[cd]indol-5-one: (1)it is used as reagent; (2)it is used to produce other chemicals. For example, it is used to produce 1-methyl-2-phenyl-1H-benzo[cd]indol-5-one. The reaction occurs with reagents iodomethane and K₂CO₃ at ambient temperature for 12 hours. The solvent is acetone. The yield is 75%. And the reaction equation is as followed:

You can still convert the following datas into molecular structure:
(1) SMILES: O=C\3c1c2c(ccc1)nc(c2/C=C/3)c4ccccc4
(2) InChI: InChI=1/C17H11NO/c19-15-10-9-13-16-12(15)7-4-8-14(16)18-17(13)11-5-2-1-3-6-11/h1-10,18H
(3) InChIKey: KNSSOSQZRBNZCX-UHFFFAOYAI