Phenyl sulfoxide

Reported in EPA TSCA Inventory.

The IUPAC name of Diphenyl sulfoxide is benzenesulfinylbenzene. With the CAS registry number 945-51-7, it is also named as Benzene, 1,1'-sulfinylbis-. The product's categories are Biochemistry; Reagents for Oligosaccharide Synthesis. It is white to off-white crystalline powder which is stable under normal temperature and pressure. When people use it, you should not breathe dust and avoid contact with skin and eyes. Additionally, this chemical should be sealed in the container and stored in the cool and dry place.

The other characteristics of this product can be summarized as: (1)ACD/LogP: 2.06; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.06; (4)ACD/LogD (pH 7.4): 2.06; (5)ACD/BCF (pH 5.5): 21.66; (6)ACD/BCF (pH 7.4): 21.66; (7)ACD/KOC (pH 5.5): 314.51; (8)ACD/KOC (pH 7.4): 314.51; (9)#H bond acceptors: 1; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 2; (12)Index of Refraction: 1.672; (13)Molar Refractivity: 60.33 cm³; (14)Molar Volume: 161 cm³; (15)Polarizability: 23.91×10^-24 cm³; (16)Surface Tension: 61.1 dyne/cm; (17)Enthalpy of Vaporization: 57.93 kJ/mol; (18)Vapour Pressure: 5.55E-05 mmHg at 25°C; (19)Rotatable Bond Count: 2; (20)Exact Mass: 202.045236; (21)MonoIsotopic Mass: 202.045236; (22)Topological Polar Surface Area: 36.3; (23)Heavy Atom Count: 14; (24)Complexity: 171.

Preparation of Diphenyl sulfoxide: It can be obtained by diphenylsulfane. This reaction needs reagents PhIO, 3,5-disubstituted Cr(salen) and solvent CH₂Cl₂ at temperature of 20 °C. The reaction time is 6 hours. The yield is 91%.

Uses of Diphenyl sulfoxide: It is used in organic synthesis. For example: it can be used to produce diphenylsulfane. This reaction needs reagents MoCl₅, NaI and solvent acetonitrile at temperature of 20 °C. The reaction time is 30 min. The yield is 95%.

People can use the following data to convert to the molecule structure. 
1. SMILES:O=S(c1ccccc1)c2ccccc2
2. InChI:InChI=1/C12H10OS/c13-14(11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-10H
3. InChIKey:JJHHIJFTHRNPIK-UHFFFAOYAI

The following are the toxicity data which has been tested.