BIS(4-NITROPHENYL) SULFIDE

Reported in EPA TSCA Inventory.

The Bis(p-nitrophenyl)sulfide is an organic compound with the formula C₁₂H₈N₂O₄S. The IUPAC name of this chemical is 1-nitro-4-(4-nitrophenyl)sulfanylbenzene. With the CAS registry number 1223-31-0, it is also named as 1,1'-Sulfanediylbis(4-nitrobenzene). The product's categories are Diphenyl Sulfides (for High-Performance Polymer Research); Functional Materials; Reagent for High-Performance Polymer Research. Besides, it should be stored in a closed cool and dry place. It is used in organic synthesis intermediate.

Physical properties about Bis(p-nitrophenyl)sulfide are: (1)ACD/LogP: 3.59; (2)ACD/LogD (pH 5.5): 3.59; (3)ACD/LogD (pH 7.4): 3.59; (4)ACD/BCF (pH 5.5): 312.65; (5)ACD/BCF (pH 7.4): 312.65; (6)ACD/KOC (pH 5.5): 2126.05; (7)ACD/KOC (pH 7.4): 2126.05; (8)#H bond acceptors: 6; (9)#Freely Rotating Bonds: 4; (10)Polar Surface Area: 116.94 Å²; (11)Index of Refraction: 1.686; (12)Molar Refractivity: 71.54 cm³; (13)Molar Volume: 187.8 cm³; (14)Polarizability: 28.36×10^-24cm³; (15)Surface Tension: 70.3 dyne/cm; (16)Density: 1.47 g/cm³; (17)Flash Point: 248.6 °C; (18)Enthalpy of Vaporization: 72.47 kJ/mol; (19)Boiling Point: 487.4 °C at 760 mmHg; (20)Vapour Pressure: 3.54E-09 mmHg at 25°C.

Preparation: this chemical can be prepared by 1-chloro-4-nitro-benzene. This reaction will need reagent aqueous alcoholic NaOH-solution and sulfur.

Uses of Bis(p-nitrophenyl)sulfide: it can be used to produce bis-(4-nitro-phenyl) sulfone. It will need reagent CrO₃ and acetic acid.

When you are using this chemical, please be cautious about it as the following:
It is harmful by inhalation, in contact with skin and if swallowed. In case of contact with eyes, rinse immediately with plenty of water and seek medical advice. Besides, this chemical is irritating to eyes, respiratory system and skin. When you are using it, wear suitable gloves and eye/face protection.

You can still convert the following datas into molecular structure:
(1)SMILES: [O-][N+](=O)c2ccc(Sc1ccc(cc1)[N+]([O-])=O)cc2
(2)InChI: InChI=1/C12H8N2O4S/c15-13(16)9-1-5-11(6-2-9)19-12-7-3-10(4-8-12)14(17)18/h1-8H
(3)InChIKey: ZZTJMQPRKBNGNX-UHFFFAOYAT
(4)Std. InChI: InChI=1S/C12H8N2O4S/c15-13(16)9-1-5-11(6-2-9)19-12-7-3-10(4-8-12)14(17)18/h1-8H
(5)Std. InChIKey: ZZTJMQPRKBNGNX-UHFFFAOYSA-N

The toxicity data is as follows:

Organism	Test Type	Route	Reported Dose (Normalized Dose)	Effect	Source
rat	LD50	oral	1490mg/kg (1490mg/kg)		"Prehled Prumyslove Toxikologie; Organicke Latky," Marhold, J., Prague, Czechoslovakia, Avicenum, 1986Vol. -, Pg. 1005, 1986.