5-(4-Benzylpiperazino)-2-nitroaniline supplier

Name
5-(4-Benzylpiperazino)-2-nitroaniline
EINECS
CAS No. 23470-43-1
Article Data1
CAS DataBase
Density 1.274 g/cm³
Solubility
Melting Point 160
Formula C₁₇H₂₀N₄O₂
Boiling Point 529.6 °C at 760 mmHg
Molecular Weight 312.37
Flash Point 274.1 °C
Transport Information
Appearance
Safety
Risk Codes
Molecular Structure
Hazard Symbols Xi
Synonyms Benzenamine, 2-nitro-5-[4-(phenylmethyl)-1-piperazinyl]-;
PSA 78.32000
LogP 3.60650

5-(4-Benzylpiperazino)-2-nitroaniline Specification

The 5-(4-Benzylpiperazino)-2-nitroaniline, with the CAS registry number of 23470-43-1, is also known as Benzenamine, 2-nitro-5-[4-(phenylmethyl)-1-piperazinyl]-. This chemical's molecular formula is C₁₇H₂₀N₄O₂ and molecular weight is 312.37. What's more, its IUPAC name is 5-(4-Benzylpiperazin-1-yl)-2-nitroaniline.

Physical properties about the 5-(4-Benzylpiperazino)-2-nitroaniline are: (1)ACD/LogP: 3.63; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3.21; (4)ACD/LogD (pH 7.4): 3.62; (5)ACD/BCF (pH 5.5): 127.47; (6)ACD/BCF (pH 7.4): 332.42; (7)ACD/KOC (pH 5.5): 846.8; (8)ACD/KOC (pH 7.4): 2208.34; (9)#H bond acceptors: 6; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 5; (12)Polar Surface Area: 55.54 Å²; (13)Index of Refraction: 1.654; (14)Molar Refractivity: 89.97 cm³; (15)Molar Volume: 245.1 cm³; (16)Surface Tension: 61.2 dyne/cm; (17)Density: 1.274 g/cm³; (18)Flash Point: 274.1 °C; (19)Enthalpy of Vaporization: 80.47 kJ/mol; (20)Boiling Point: 529.6 °C at 760 mmHg; (21)Vapour Pressure: 2.65E-11 mmHg at 25 °C.

Preparation: this chemical is prepared by reaction of 1-Benzyl-piperazine with 5-Chloro-2-nitro-aniline. The reaction needs reagent K₂CO₃ and solvent Dimethylformamide. The reaction time is 3 h. The yield is about 70 %.

You can still convert the following datas into molecular structure:
(1) SMILES: [O-][N+](=O)c3ccc(N2CCN(Cc1ccccc1)CC2)cc3N
(2) InChI: InChI=1/C17H20N4O2/c18-16-12-15(6-7-17(16)21(22)23)20-10-8-19(9-11-20)13-14-4-2-1-3-5-14/h1-7,12H,8-11,13,18H2
(3) InChIKey: SAXABBUALRQIHH-UHFFFAOYAS

Product Name

5-(4-Benzylpiperazino)-2-nitroaniline

5-(4-Benzylpiperazino)-2-nitroaniline Specification

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