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117847-23-1

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Basic Information
CAS No.: 117847-23-1
Name: BIS-(4-NITROPHENYL)-2-NITROPHENYLAMINE
Article Data: 2
Molecular Structure:
Molecular Structure of 117847-23-1 (BIS-(4-NITROPHENYL)-2-NITROPHENYLAMINE)
Formula: C18H12N4O6
Molecular Weight: 380.31
Synonyms: Bis-(4-nitrophenyl)-2-nitrophenylamine;4-Nitro-N-(2-nitrophenyl)-N-(4-nitrophenyl)aniline;
Density: 1.484 g/cm3
Melting Point: 225 °C
Boiling Point: 594 °C at 760 mmHg
Flash Point: 313.1 °C
Appearance: Yellow Powder
PSA: 140.70000
LogP: 6.45060
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Specification

The Benzenamine,2-nitro-N,N-bis(4-nitrophenyl)-, with the CAS registry number 117847-23-1, is also known as Bis-(4-nitrophenyl)-2-nitrophenylamine. It belongs to the product categories of Aromatics Compounds; Aromatics. This chemical's molecular formula is C18H12N4O6 and molecular weight is 380.31. What's more, its systematic name is 4-nitro-N-(2-nitrophenyl)-N-(4-nitrophenyl)aniline.

Physical properties of Benzenamine,2-nitro-N,N-bis(4-nitrophenyl)- are: (1)ACD/LogP: 6.23; (2)# of Rule of 5 Violations: 2; (3)ACD/LogD (pH 5.5): 6.23; (4)ACD/LogD (pH 7.4): 6.23; (5)#H bond acceptors: 10; (6)#H bond donors: 0; (7)#Freely Rotating Bonds: 6; (8)Polar Surface Area: 140.7 Å2; (9)Index of Refraction: 1.706; (10)Molar Refractivity: 99.73 cm3; (11)Molar Volume: 256.1 cm3; (12)Polarizability: 39.53×10-24cm3; (13)Surface Tension: 71.4 dyne/cm; (14)Density: 1.484 g/cm3; (15)Flash Point: 313.1 °C; (16)Enthalpy of Vaporization: 88.55 kJ/mol; (17)Boiling Point: 594 °C at 760 mmHg; (18)Vapour Pressure: 4.42E-14 mmHg at 25°C.

Preparation of Benzenamine,2-nitro-N,N-bis(4-nitrophenyl)-: this chemical can be prepared by 2-nitro-aniline and 1-fluoro-4-nitro-benzene at the temperature of 125 - 130 °C. This reaction will need reagent K2CO3 and solvent dimethylsulfoxide with the reaction time of 4.3 hours. The yield is about 76%.

Benzenamine,2-nitro-N,N-bis(4-nitrophenyl)- can be prepared by 2-nitro-aniline and 1-fluoro-4-nitro-benzene at the temperature of 125 - 130 °C

You can still convert the following datas into molecular structure:
(1)SMILES: c1ccc(c(c1)N(c2ccc(cc2)[N+](=O)[O-])c3ccc(cc3)[N+](=O)[O-])[N+](=O)[O-]
(2)InChI: InChI=1S/C18H12N4O6/c23-20(24)15-9-5-13(6-10-15)19(14-7-11-16(12-8-14)21(25)26)17-3-1-2-4-18(17)22(27)28/h1-12H
(3)InChIKey: ZQBKGZJVRNHUHY-UHFFFAOYSA-N