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825-41-2

Basic Information
CAS No.: 825-41-2
Name: 3-CHLORO-4-NITROANILINE
Article Data: 16
Molecular Structure:
Molecular Structure of 825-41-2 (3-CHLORO-4-NITROANILINE)
Formula: C6H5ClN2O2
Molecular Weight: 172.571
Synonyms: Aniline,3-chloro-4-nitro- (7CI,8CI);NSC 39966;3-Chloro-4-nitrobenzenamine;Aniline, 3-chloro-4-nitro-;
EINECS: 642-644-0
Density: 1.494 g/cm3
Melting Point: 158 °C
Boiling Point: 366.8 °C at 760 mmHg
Flash Point: 175.7 °C
Solubility: Insoluble in water.
Hazard Symbols: IrritantXi
PSA: 71.84000
LogP: 2.93480
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    3-CHLORO-4-NITROANILINE

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Specification

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%.

Benzenamine,3-chloro-4-nitro- is prepared by reaction of 1-chloro-2-nitro-benzene.

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%.

Benzenamine,3-chloro-4-nitro- is used to produce 2-chloro-1,4-dinitro-benzene.

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