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150445-96-8

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Basic Information
CAS No.: 150445-96-8
Name: (E)-1-(1-benzyl-5-nitro-1H-benzimidazol-2-yl)-N-[(2-nitrobenzyl)oxy]methanimine
Molecular Structure:
Molecular Structure of 150445-96-8 ((E)-1-(1-benzyl-5-nitro-1H-benzimidazol-2-yl)-N-[(2-nitrobenzyl)oxy]methanimine)
Formula: C22H17N5O5
Molecular Weight: 431.4
Synonyms: 5-Nitro-1-(phenylmethyl)-1H-benzimidazole-2-carboxaldehyde, O-((2-nitrophenyl)methyl)oxime;(E)-1-(1-Benzyl-5-nitro-1H-benzimidazol-2-yl)-N-[(2-nitrobenzyl)oxy]methanimine;CCRIS 6570;
Density: 1.39 g/cm3
Boiling Point: 662.8 °C at 760 mmHg
Flash Point: 354.7 °C
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Specification

The 1H-Benzimidazole-2-carboxaldehyde,5-nitro-1-(phenylmethyl)-, O-[(2-nitrophenyl)methyl]oxime, with the CAS registry number 150445-96-8, is also known as 5-Nitro-1-(phenylmethyl)-1H-benzimidazole-2-carboxaldehyde, O-((2-nitrophenyl)methyl)oxime. This chemical's molecular formula is C22H17N5O5 and molecular weight is 431.4. What's more, its systematic name is (E)-1-(1-benzyl-5-nitro-1H-benzimidazol-2-yl)-N-[(2-nitrobenzyl)oxy]methanimine.

Physical properties of 1H-Benzimidazole-2-carboxaldehyde,5-nitro-1-(phenylmethyl)-, O-[(2-nitrophenyl)methyl]oxime are: (1)ACD/LogP: 5.48; (2)# of Rule of 5 Violations: 2; (3)ACD/LogD (pH 5.5): 6; (4)ACD/LogD (pH 7.4): 6; (5)ACD/BCF (pH 5.5): 8874; (6)ACD/BCF (pH 7.4): 8884; (7)ACD/KOC (pH 5.5): 23307; (8)ACD/KOC (pH 7.4): 23334; (9)#H bond acceptors: 10; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 8; (12)Polar Surface Area: 131.05 Å2; (13)Index of Refraction: 1.676; (14)Molar Refractivity: 116.516 cm3; (15)Molar Volume: 309.801 cm3; (16)Polarizability: 46.19×10-24cm3; (17)Surface Tension: 61.715 dyne/cm; (18)Density: 1.393 g/cm3; (19)Flash Point: 354.656 °C; (20)Enthalpy of Vaporization: 97.5 kJ/mol; (21)Boiling Point: 662.812 °C at 760 mmHg.

You can still convert the following datas into molecular structure:
(1)SMILES: [O-][N+](=O)c1ccccc1CO\N=C\c3nc2cc(ccc2n3Cc4ccccc4)[N+]([O-])=O
(2)InChI: InChI=1S/C22H17N5O5/c28-26(29)18-10-11-21-19(12-18)24-22(25(21)14-16-6-2-1-3-7-16)13-23-32-15-17-8-4-5-9-20(17)27(30)31/h1-13H,14-15H2/b23-13+
(3)InChIKey: YWGSBSVPTXREKR-YDZHTSKRSA-N