4-Amino-3-nitrobenzoic acid

The IUPAC name of Benzoicacid, 4-amino-3-nitro- is 4-amino-3-nitrobenzoic acid . With the CAS registry number 1588-83-6, it is also named as 4-Amino-3-nitrobenzoic acid ; 4-Carboxy-2-nitroaniline ; 3-Nitro-4-aminobenozic acid . The product's categories are intermediates of dyes and pigments, amino acids and derivatives, aromatic carboxylic acids, peptide synthesis and unnatural amino acid derivatives.

The Benzoicacid, 4-amino-3-nitro- is ochre-yellow crystalline powder which is used as dye and pharmaceutical intermediates. It also can be used in the preparation of other chemicals. Such as: 1. It reacts with bis-(3,5-dimethyl-pyrazol-1-yl)-phosphinic acid phenyl ester to get 4-amino-3-nitrobenzoic acid 3,5-dimethylpyrazolide .

2. It also can react with ethanol to obtain 4-amino-3-nitro-benzoic acid ethyl ester .

This product is harmful by inhalation, in contact with skin and if swallowed. It is irritating to eyes, respiratory system and skin. In case of contact with eyes, rinse immediately with plenty of water and seek medical advice. If you want to contact this product, you must wear suitable gloves and eye/face protection.

The other characteristics of this product can be summarized as: (1)ACD/LogP: 1.92 ; (2)# of Rule of 5 Violations: 0 ; (3)ACD/LogD (pH 5.5): 0.6 ; (4)ACD/LogD (pH 7.4): -0.95 ; (5)ACD/BCF (pH 5.5): 1 ; (6)ACD/BCF (pH 7.4): 1 ; (7)ACD/KOC (pH 5.5): 12.69 ; (8)ACD/KOC (pH 7.4): 1 ; (9)#H bond acceptors: 6 ; (10)#H bond donors: 3 ; (11)#Freely Rotating Bonds: 3 ; (12)Index of Refraction: 1.681 ; (13)Molar Refractivity: 43.96 cm³ ; (14)Molar Volume: 116 cm³ ; (15)Polarizability: 17.42×10^-24 cm³ ; (16)Surface Tension: 83.3 dyne/cm ; (17)Enthalpy of Vaporization: 70.77 kJ/mol ; (18)Vapour Pressure: 9.94E-08 mmHg at 25°C ; (19)Rotatable Bond Count: 1 ; (20)Tautomer Count: 3 ; (21)Exact Mass: 182.032757 ; (22)MonoIsotopic Mass: 182.032757 ; (23)Topological Polar Surface Area: 109 ; (24)Heavy Atom Count: 13.

People can use the following data to convert to the molecule structure. SMILES: O=[N+]([O-])c1cc(ccc1N)C(=O)O; InChI: InChI=1/C7H6N2O4/c8-5-2-1-4(7(10)11)3-6(5)9(12)13/h1-3H,8H2,(H,10,11).