4-NITROTHIOANISOLE

The Benzene,1-(methylthio)-4-nitro- is an organic compound with the formula C₇H₇NO₂S. The IUPAC name of this chemical is 1-methylsulfanyl-4-nitrobenzene. With the CAS registry number 701-57-5, it is also named as 4-Nitro Thioanisole. Additionally, this chemical is light yellow to brown solid which 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: 2.69; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.69; (4)ACD/LogD (pH 7.4): 2.69; (5)ACD/BCF (pH 5.5): 64.9; (6)ACD/BCF (pH 7.4): 64.9; (7)ACD/KOC (pH 5.5): 689.92; (8)ACD/KOC (pH 7.4): 689.92; (9)#H bond acceptors: 3; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 2; (12)Index of Refraction: 1.601; (13)Molar Refractivity: 45.42 cm³; (14)Molar Volume: 132.4 cm³; (15)Polarizability: 18×10^-24 cm³; (16)Surface Tension: 50.4 dyne/cm; (17)Enthalpy of Vaporization: 50.75 kJ/mol; (18)Vapour Pressure: 0.00384 mmHg at 25°C; (19)Rotatable Bond Count: 1; (20)Exact Mass: 169.019749; (21)MonoIsotopic Mass: 169.019749; (22)Topological Polar Surface Area: 71.1; (23)Heavy Atom Count: 11; (24)Complexity: 138.

Preparation of Benzene,1-(methylthio)-4-nitro-: It can be obtained by methanol and 4-nitro-phenyl thiocyanate. This reaction needs reagent cianide anion and solvent acetonitrile at temperature of 50 °C. The reaction time is 2 hours. The yield is 70%. 

Uses of Benzene,1-(methylthio)-4-nitro-: It reacts with methylsulfanyl-acetonitrile to get (5-methylsulfanyl-2-nitro-phenyl)-acetonitrile. This reaction needs reagent NaOH and solvent dimethylsulfoxide at ambient temperature. The reaction time is 1 hours. The yield is 39%.

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, so people should not breathe dust. If you want to contact this product, you must wear suitable protective clothing, gloves and eye/face protection.

People can use the following data to convert to the molecule structure.
1. SMILES:[O-][N+](=O)c1ccc(SC)cc1
2. InChI:InChI=1/C7H7NO2S/c1-11-7-4-2-6(3-5-7)8(9)10/h2-5H,1H3
3. InChIKey:NEZGPRYOJVPJKL-UHFFFAOYAM