Benzoic acid,2-[(4-amino-2-nitrophenyl)amino]- (117907-43-4)

The systematic name of 4-Amino-2-nitrodiphenylamine-2'-carboxylic acid is 2-[(4-Amino-2-nitrophenyl)amino]benzoic acid. With the CAS registry number 117907-43-4, it is also named as Benzoic acid,2-[(4-amino-2-nitrophenyl)amino]-. In addition, its molecular formula is C₁₃H₁₁N₃O₄ and its molecular weight is 273.24. 

The other characteristics of 4-Amino-2-nitrodiphenylamine-2'-carboxylic acid can be summarized as: (1)EINECS: 411-260-3; (2)ACD/LogP: 4.04; (3)# of Rule of 5 Violations: 0; (4)ACD/LogD (pH 5.5): 2; (5)ACD/LogD (pH 7.4): 1; (6)ACD/BCF (pH 5.5): 7; (7)ACD/BCF (pH 7.4): 1; (8)ACD/KOC (pH 5.5): 40; (9)ACD/KOC (pH 7.4): 3; (10)H bond acceptors: 7; (11)H bond donors: 4; (12)Freely Rotating Bonds: 5; (13)Polar Surface Area: 121.17 Å²; (14)Index of Refraction: 1.739; (15)Molar Refractivity: 73.339 cm³; (16)Molar Volume: 182.126 cm³; (17)Polarizability: 29.074×10^-24cm³; (18)Surface Tension: 79.636 dyne/cm; (19)Density: 1.5 g/cm³; (20)Flash Point: 255.087 °C; (21)Enthalpy of Vaporization: 80.699 kJ/mol; (22)Boiling Point: 498.174 °C at 760 mmHg; (23)Vapour Pressure: 0 mmHg at 25 °C.

When you are using this chemical, please be cautious about it as the following: 4-Amino-2-nitrodiphenylamine-2'-carboxylic acid is risk of serious damage to the eyes. You should wear suitable gloves and eye/face protection. And it may cause sensitization by skin contact. Please avoid contact with skin. Besides, it is harmful to aquatic organisms, may cause long-term adverse effects in the aquatic environment. Please avoid release to the environment. refer to special instructions / safety data sheets. Moreover, in case of contact with eyes, rinse immediately with plenty of water and seek medical advice.

People can use the following data to convert to the molecule structure.
(1)SMILES:[O-][N+](=O)c2cc(ccc2Nc1c(C(=O)O)cccc1)N
(2)InChI:InChI=1/C13H11N3O4/c14-8-5-6-11(12(7-8)16(19)20)15-10-4-2-1-3-9(10)13(17)18/h1-7,15H,14H2,(H,17,18)
(3)InChIKey:YESOPQNVGIQNEV-UHFFFAOYAM
(4)Std. InChI:InChI=1S/C13H11N3O4/c14-8-5-6-11(12(7-8)16(19)20)15-10-4-2-1-3-9(10)13(17)18/h1-7,15H,14H2,(H,17,18)
(5)Std. InChIKey:YESOPQNVGIQNEV-UHFFFAOYSA-N