9H-Thioxanthen-9-one,(1-methylethyl)- (75081-21-9)

The Isopropyl-9H-thioxanthen-9-one, with the CAS registry number 75081-21-9 and EINECS registry number 281-065-4, has the systematic name of 1-(propan-2-yl)-9H-thioxanthen-9-one. It belongs to the following product categories: Photo Initiators; Organic Photoinitiators; Polymerization Initiators; Thioxanthones. And the molecular formula of the chemical is C₁₆H₁₄OS.

The characteristics of Isopropyl-9H-thioxanthen-9-one are as followings: (1)ACD/LogP: 5.11; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 5; (4)ACD/LogD (pH 7.4): 5; (5)ACD/BCF (pH 5.5): 6605; (6)ACD/BCF (pH 7.4): 6605; (7)ACD/KOC (pH 5.5): 18875; (8)ACD/KOC (pH 7.4): 18875; (9)#H bond acceptors: 1; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 42.37 Å²; (13)Index of Refraction: 1.638; (14)Molar Refractivity: 76.273 cm³; (15)Molar Volume: 212.119 cm³; (16)Polarizability: 30.237×10^-24cm³; (17)Surface Tension: 48.018 dyne/cm; (18)Density: 1.199 g/cm³; (19)Flash Point: 218.09 °C; (20)Enthalpy of Vaporization: 65.096 kJ/mol; (21)Boiling Point: 400.135 °C at 760 mmHg; (22)Vapour Pressure: 0 mmHg at 25°C.

Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: O=C1c3c(Sc2c1c(ccc2)C(C)C)cccc3
(2)InChI: InChI=1/C20H16ClN9O10S3.3Na/c21-17-26-18(22)28-20(27-17)24-9-1-2-12(1InChI=1/C16H14OS/c1-10(2)11-7-5-9-14-15(11)16(17)12-6-3-4-8-13(12)18-14/h3-10H,1-2H3
(3)InChIKey: YIKSHDNOAYSSPX-UHFFFAOYAK