3-CHLORO-4-NITROANILINE

The Benzenamine,3-chloro-4-nitro- with CAS registry number of 825-41-2 is also known as Aniline,3-chloro-4-nitro- (7CI,8CI). The IUPAC name is 3-Chloro-4-nitroaniline. It belongs to product categories of Anilines, Aromatic Amines and Nitro Compounds. In addition, the formula is C₆H₅ClN₂O₂ and the molecular weight is 172.57. This chemical may cause inflammation to the skin or other mucous membranes.

Physical properties about Benzenamine,3-chloro-4-nitro- are: (1)ACD/LogP: 2.06; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.06; (4)ACD/LogD (pH 7.4): 2.06; (5)ACD/BCF (pH 5.5): 21.64; (6)ACD/BCF (pH 7.4): 21.65; (7)ACD/KOC (pH 5.5): 314.39; (8)ACD/KOC (pH 7.4): 314.39; (9)#H bond acceptors: 4; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 2; (12)Index of Refraction: 1.646; (13)Molar Refractivity: 41.92 cm³; (14)Molar Volume: 115.5 cm³; (15)Surface Tension: 62.2 dyne/cm; (16)Density: 1.494 g/cm³; (17)Flash Point: 175.7 °C; (18)Enthalpy of Vaporization: 61.33 kJ/mol; (19)Boiling Point: 366.8 °C at 760 mmHg; (20)Vapour Pressure: 1.42E-05 mmHg at 25 °C.

Preparation of Benzenamine,3-chloro-4-nitro-: it is prepared by reaction of 1-chloro-2-nitro-benzene. The reaction needs reagents N,N-tetramethylenethiocarbamoylsulfenamide, t-BuOK and solvent dimethylformamide at the temperature of 20 °C for 20 minutes. The yield is about 72%.

Uses of Benzenamine,3-chloro-4-nitro-: it is used to produce 2-chloro-1,4-dinitro-benzene. The reaction occurs with reagents NaNO₂, fluoroboric acid and solvent H₂O for 10 minutes. The yield is about 60%.

You can still convert the following datas into molecular structure:
(1)SMILES: O=[N+]([O-])c1ccc(cc1Cl)N
(2)InChI: InChI=1/C6H5ClN2O2/c7-5-3-4(8)1-2-6(5)9(10)11/h1-3H,8H2
(3)InChIKey: LDSIOPGMLLPSSR-UHFFFAOYAQ