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Basic Information
CAS No.: 54420-95-0
Name: 2-PHENYLAMINO-3-NITROBENZOIC ACID
Article Data: 9
Molecular Structure:
Molecular Structure of 54420-95-0 (2-PHENYLAMINO-3-NITROBENZOIC ACID)
Formula: C13H10N2O4
Molecular Weight: 258.233
Synonyms: 2-Anilino-3-nitrobenzoic acid;2-Phenylamino-3-nitrobenzoic acid;
Density: 1.435 g/cm3
Melting Point: 194 °C
Boiling Point: 423.6 °C at 760 mmHg
Flash Point: 210 °C
Hazard Symbols: IrritantXi
PSA: 95.15000
LogP: 3.63280
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Specification

The Benzoic acid,3-nitro-2-(phenylamino)-, with the CAS registry number 54420-95-0, is also known as 2-Anilino-3-nitrobenzoic acid and 2-Phenylamino-3-nitrobenzoic acid. This chemical's molecular formula is C13H10N2O4 and molecular weight is 258.23. What's more, its systematic name is called 3-Nitro-2-(phenylamino)benzoic acid. When you are dealing with this chemical, you should be very careful. This chemical is irritating to the skin or other mucous membranes.

Physical properties about this chemical are: (1)ACD/LogP: 5.04; (2)#of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 1.93; (4)ACD/LogD (pH 7.4): 1.89; (5)ACD/BCF (pH 5.5): 3.09; (6)ACD/BCF (pH 7.4): 2.81; (7)ACD/KOC (pH 5.5): 10.19; (8)ACD/KOC (pH 7.4): 9.29; (9)#H bond acceptors: 6; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 4; (12)Polar Surface Area: 75.36Å2; (13)Index of Refraction: 1.694; (14)Molar Refractivity: 69.1 cm3; (15)Molar Volume: 179.8 cm3; (16)Surface Tension: 68.9 dyne/cm; (17)Density: 1.435 g/cm3; (18)Flash Point: 210 °C; (19)Enthalpy of Vaporization: 71.48 kJ/mol; (20)Boiling Point: 423.6 °C at 760 mmHg; (21)Vapour Pressure: 6.21E-08 mmHg at 25 °C.

Preparation of Benzoic acid,3-nitro-2-(phenylamino)-: this chemical can be prepared by Aniline and 2-Bromo-3-nitro-benzoic acid.

This reaction needs reagent CuCl, Cu, N-Ethylmorpholine at tempeature of 70 °C. The reaction time is 15 hours. The yield is 78%.

Uses of Benzoic acid,3-nitro-2-(phenylamino)-: it is used to produce other chemicals. For example, it is used to produce Phenazine-1-carboxylic acid.

The reaction occurs with reagent NaBH4, NaOEt and other condition of heating for 1 hour. The yield is 82%.

You can still convert the following datas into molecular structure:
(1) SMILES: [O-][N+](=O)c2cccc(C(=O)O)c2Nc1ccccc1
(2) InChI: InChI=1/C13H10N2O4/c16-13(17)10-7-4-8-11(15(18)19)12(10)14-9-5-2-1-3-6-9/h1-8,14H,(H,16,17)
(3) InChIKey: WBCLJNZXAOMGGR-UHFFFAOYAW