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4-Amino-2-nitrodiphenylamine-2'-carboxylic acid

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Name

4-Amino-2-nitrodiphenylamine-2'-carboxylic acid

EINECS 411-260-3
CAS No. 117907-43-4 Density 1.5 g/cm3
PSA 121.17000 LogP 3.79620
Solubility N/A Melting Point N/A
Formula C13H11N3O4 Boiling Point 498.174 °C at 760 mmHg
Molecular Weight 273.24 Flash Point 255.087 °C
Transport Information N/A Appearance N/A
Safety 24-26-37/39-61 Risk Codes 41-43-52/53
Molecular Structure Molecular Structure of 117907-43-4 (4-Amino-2-nitrodiphenylamine-2'-carboxylic acid) Hazard Symbols IrritantXi
Synonyms

4-Amino-2-nitrodiphenylamine-2'-carboxylicacid;

 

4-Amino-2-nitrodiphenylamine-2'-carboxylic acid Specification

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

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