4-mesyl-2-nitroaniline

The Benzenamine,4-(methylsulfonyl)-2-nitro-, with CAS registry number 21731-56-6, belongs to the following product categories: (1)Amines and Anilines; (2)Boron, Nitrile, Thio,& TM-Cpds. It has the systematic name of 4-(methylsulfonyl)-2-nitroaniline. And the chemical formula of this chemical is C₇H₈N₂O₄S.

Physical properties of Benzenamine,4-(methylsulfonyl)-2-nitro-: (1)ACD/LogP: 1.04; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.04; (4)ACD/LogD (pH 7.4): 1.04; (5)ACD/BCF (pH 5.5): 3.66; (6)ACD/BCF (pH 7.4): 3.66; (7)ACD/KOC (pH 5.5): 88.06; (8)ACD/KOC (pH 7.4): 88.06; (9)#H bond acceptors: 6; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 91.58 Å²; (13)Index of Refraction: 1.601; (14)Molar Refractivity: 49.84 cm³; (15)Molar Volume: 145.3 cm³; (16)Polarizability: 19.76×10^-24cm³; (17)Surface Tension: 62.3 dyne/cm; (18)Density: 1.487 g/cm³; (19)Flash Point: 234 °C; (20)Enthalpy of Vaporization: 72.46 kJ/mol; (21)Boiling Point: 463.3 °C at 760 mmHg; (22)Vapour Pressure: 9.16E-09 mmHg at 25°C.

Preparation: this chemical can be prepared by 4-methylsulfanyl-2-nitro-aniline. This reaction will need reagent m-chloroperbenzoic acid and solvent CHCl₃. The reaction time is 30 min. The yield is about 89%.

Uses of Benzenamine,4-(methylsulfonyl)-2-nitro-: it can be used to produce 4-methanesulfonyl-benzene-1,2-diamine. This reaction will need reagent sodium hydrosulfide hydrate and solvents H₂O, methanol. The reaction time is 2.5 hour(s) with reaction temperature of 60 ℃. The yield is about 88%.

You can still convert the following datas into molecular structure:
(1)SMILES: O=[N+]([O-])c1cc(ccc1N)S(=O)(=O)C
(2)InChI: InChI=1/C7H8N2O4S/c1-14(12,13)5-2-3-6(8)7(4-5)9(10)11/h2-4H,8H2,1H3
(3)InChIKey: NDZFWKZHVAUUTN-UHFFFAOYAY
(4)Std. InChI: InChI=1S/C7H8N2O4S/c1-14(12,13)5-2-3-6(8)7(4-5)9(10)11/h2-4H,8H2,1H3
(5)Std. InChIKey: NDZFWKZHVAUUTN-UHFFFAOYSA-N