CAS No.5345-53-9,1,4-Diacetamino-2-nitrobenzene Suppliers,MSDS download

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Basic Information

Molecular Structure:
CAS No.:	5345-53-9
Name:	1,4-Diacetamino-2-nitrobenzene
Article Data:	6

Formula:	C₁₀H₁₁N₃O₄
Molecular Weight:	237.215
Synonyms:	Acetamide,N,N'-(2-nitro-p-phenylene)bis- (8CI);Acetamide, N,N'-(nitro-p-phenylene)bis-(7CI);1-Nitro-2,5-di(acetylamino)benzene;NSC 1705;
EINECS:	226-297-9
Density:	1.416 g/cm³
Boiling Point:	529 °C at 760 mmHg
Flash Point:	273.7 °C
PSA:	104.02000
LogP:	2.18080

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Specification

The 1,4-Diacetamino-2-nitrobenzene with the cas number 5345-53-9 is also called Acetamide,N,N'-(2-nitro-1,4-phenylene)bis-. The IUPAC name is N-(4-acetamido-3-nitrophenyl)acetamide. Its EINECS registry number is 226-297-9. The molecular formula is C₁₀H₁₁N₃O₄.

The properties of the chemical are: (1)ACD/LogP: 0.12; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.12; (4)ACD/LogD (pH 7.4): 0.12; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 27.75; (8)ACD/KOC (pH 7.4): 27.75; (9)#H bond acceptors: 7; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 86.44 Å²; (13)Index of Refraction: 1.653; (14)Molar Refractivity: 61.34 cm³; (15)Molar Volume: 167.4 cm³; (16)Polarizability: 24.31×10^-24cm³; (17)Surface Tension: 62.2 dyne/cm; (18)Enthalpy of Vaporization: 80.39 kJ/mol; (19)Vapour Pressure: 2.82×10^-11 mmHg at 25°C.

Preparation: This chemical can be prepared by N,N'-p-phenylene-bis-acetamide. This reaction needs reagent HNO₃ (d 1.51), acetic acid at temperature of 35 - 40 °C. The reaction time is 3.0 hours. The yield is 40%.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C(Nc1ccc(cc1[N+]([O-])=O)NC(=O)C)C
(2)InChI: InChI=1/C10H11N3O4/c1-6(14)11-8-3-4-9(12-7(2)15)10(5-8)13(16)17/h3-5H,1-2H3,(H,11,14)(H,12,15)
(3)InChIKey: WIBLBSKESAEFTC-UHFFFAOYAI