The 4-Nitrophenyl phenyl sulfide is an organic compound with the formula C₁₂H₉NO₂S. The IUPAC name of this chemical is 1-nitro-4-phenylsulfanylbenzene. With the CAS registry number 952-97-6, it is also named as 4-Nitrodiphenyl thioether. The classification code is Mutation data. It is yellow crystalline powder is stable under normal temperature and pressure. 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: 4.02; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 4.02; (4)ACD/LogD (pH 7.4): 4.02; (5)ACD/BCF (pH 5.5): 666.09; (6)ACD/BCF (pH 7.4): 666.09; (7)ACD/KOC (pH 5.5): 3653.3; (8)ACD/KOC (pH 7.4): 3653.3; (9)#H bond acceptors: 3; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 3; (12)Index of Refraction: 1.665; (13)Molar Refractivity: 65.5 cm³; (14)Molar Volume: 176.3 cm³; (15)Polarizability: 25.96×10^-24 cm³; (16)Surface Tension: 58.1 dyne/cm; (17)Enthalpy of Vaporization: 62.19 kJ/mol; (18)Vapour Pressure: 3.8E-06 mmHg at 25°C; (19)Rotatable Bond Count: 2; (20)Exact Mass: 231.035399; (21)MonoIsotopic Mass: 231.035399; (22)Topological Polar Surface Area: 71.1; (23)Heavy Atom Count: 16; (24)Complexity: 228.

Preparation of 4-Nitrophenyl phenyl sulfide: It can be obtained by 1-iodo-4-nitro-benzene and Phenylthio-triethyl-zinn. This reaction needs reagent C₆H₅PdI₂, (C₆H₅)₃P and solvent hexamethylphosphoric acid triamide at temperature of 20 °C. The reaction time is 2 hours. The yield is 91%. 

Uses of 4-Nitrophenyl phenyl sulfide: It can react with phenylsulfanyl-acetonitrile to get (2-nitro-5-phenylsulfanyl-phenyl)-acetonitrile. This reaction needs reagent NaOH and solvent dimethylsulfode. The yield is 74%. 



When you are using this chemical, please be cautious about it as the following:
It is irritating to eyes, respiratory system and skin. In case of contact with eyes, rinse immediately with plenty of water and seek medical advice. If you want to contact this product, you must wear suitable protective clothing.

People can use the following data to convert to the molecule structure.
1. SMILES:[O-][N+](=O)c2ccc(Sc1ccccc1)cc2
2. InChI:InChI=1/C12H9NO2S/c14-13(15)10-6-8-12(9-7-10)16-11-4-2-1-3-5-11/h1-9H 
3. InChIKey:RJCBYBQJVXVVKB-UHFFFAOYAZ
4. Std. InChI:InChI=1S/C12H9NO2S/c14-13(15)10-6-8-12(9-7-10)16-11-4-2-1-3-5-11/h1-9H
5. Std. InChIKey:RJCBYBQJVXVVKB-UHFFFAOYSA-N