4-AMINO-4'-NITRODIPHENYL SULFIDE

The Aniline, p-[(p-nitrophenyl)thio]- is an organic compound with the formula C₁₂H₁₀N₂O₂S. The IUPAC name of this chemical is 4-(4-nitrophenyl)sulfanylaniline. With the CAS registry number 101-59-7, it is also named as p-[(p-Nitrophenyl)thio]aniline. The product's category is Amines.

Physical properties about Aniline, p-[(p-nitrophenyl)thio]- are: (1)ACD/LogP: 2.88; (2)ACD/LogD (pH 5.5): 2.88; (3)ACD/LogD (pH 7.4): 2.88; (4)ACD/BCF (pH 5.5): 90.79; (5)ACD/BCF (pH 7.4): 91.07; (6)ACD/KOC (pH 5.5): 876.61; (7)ACD/KOC (pH 7.4): 879.28; (8)#H bond acceptors: 4; (9)#H bond donors: 2; (10)#Freely Rotating Bonds: 4; (11)Polar Surface Area: 74.36 Å²; (12)Index of Refraction: 1.696; (13)Molar Refractivity: 69.12 cm³; (14)Molar Volume: 179.5 cm³; (15)Polarizability: 27.4×10^-24cm³; (16)Surface Tension: 67.5 dyne/cm; (17)Density: 1.37 g/cm³; (18)Flash Point: 243.5 °C; (19)Enthalpy of Vaporization: 74.33 kJ/mol; (20)Boiling Point: 479.1 °C at 760 mmHg; (21)Vapour Pressure: 2.44E-09 mmHg at 25°C.

Preparation: this chemical can be prepared by 4-aminophenyl 4-nitrophenyl disulfide. This reaction will need reagent KOH and DMF. The reaction time is 2 hours by heating. The yield is about 86%.

Uses of Aniline, p-[(p-nitrophenyl)thio]-: it can be used to produce 1-[4-(4-nitro-phenylsulfanyl)-phenyl]-3-o-tolyl-thiourea by heating. It will need reagent ethanol with reaction time of 3 hours. The yield is about 75%.

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

You can still convert the following datas into molecular structure:
(1)SMILES: [O-][N+](=O)c2ccc(Sc1ccc(cc1)N)cc2
(2)InChI: InChI=1/C12H10N2O2S/c13-9-1-5-11(6-2-9)17-12-7-3-10(4-8-12)14(15)16/h1-8H,13H2
(3)InChIKey: ZBPKGHOGUVVDLF-UHFFFAOYAI
(4)Std. InChI: InChI=1S/C12H10N2O2S/c13-9-1-5-11(6-2-9)17-12-7-3-10(4-8-12)14(15)16/h1-8H,13H2
(5)Std. InChIKey: ZBPKGHOGUVVDLF-UHFFFAOYSA-N

The toxicity data is as follows:

Organism	Test Type	Route	Reported Dose (Normalized Dose)	Effect	Source
mouse	LD50	intravenous	180mg/kg (180mg/kg)		U.S. Army Armament Research & Development Command, Chemical Systems Laboratory, NIOSH Exchange Chemicals. Vol. NX#00435,