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| CAS No.: | 59084-06-9 |
|---|---|
| Name: | 1-(2-Nitrophenyl)piperazine |
| Article Data: | 22 |
| Molecular Structure: | |
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| Formula: | C10H13N3O2 |
| Molecular Weight: | 207.232 |
| Synonyms: | Piperazine,1-(o-nitrophenyl)- (6CI); |
| EINECS: | 261-593-1 |
| Density: | 1.222 g/cm3 |
| Boiling Point: | 369.7 °C at 760 mmHg |
| Flash Point: | 177.4 °C |
| Appearance: | COA |
| Hazard Symbols: |
 Xi
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| Risk Codes: | 36/37/38 |
| Safety: | 26-36/37/39 |
| PSA: | 61.09000 |
| LogP: | 1.92140 |
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Specification
With the CAS registry number 59084-06-9, the IUPAC name of Piperazine, 1-(2-nitrophenyl)- is 1-(2-nitrophenyl)piperazine. The product's categorie is API intermediate. It is red viscous liquid which must avoid contact with oxides. Additionally, this chemical should be sealed in the container and stored in the cool and dry place.
The other characteristics of this product can be summarized as: (1)ACD/LogP: 2.04; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -0.55; (4)ACD/LogD (pH 7.4): 1.14; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 2.62; (7)ACD/KOC (pH 5.5): 1; (8)ACD/KOC (pH 7.4): 38.41; (9)#H bond acceptors: 5; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 2; (12)Index of Refraction: 1.578; (13)Molar Refractivity: 56.35 cm3; (14)Molar Volume: 169.5 cm3; (15)Polarizability: 22.33×10-24 cm3; (16)Surface Tension: 47.8 dyne/cm; (17)Enthalpy of Vaporization: 61.65 kJ/mol; (18)Vapour Pressure: 1.17E-05 mmHg at 25°C; (19)Rotatable Bond Count: 1; (20)Exact Mass: 207.100777; (21)MonoIsotopic Mass: 207.100777; (22)Topological Polar Surface Area: 61.1; (23)Heavy Atom Count: 15; (24)Complexity: 223.
Preparation of piperazine, 1-(2-nitrophenyl)-: It can be obtained by piperazine and 1-bromo-2-nitro-benzene. This reaction type is substitution. The temperature is100 °C, the reaction time is 10 hours, and the yield is 92 %.
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Uses of Piperazine, 1-(2-nitrophenyl)-: It can react with 1-bromo-3-chloro-propane to get 1-(3-chloro-propyl)-4-(2-nitro-phenyl)-piperazine. This reaction which is Alkylation needs reagent K2CO3 and solvent dimethylformamide at temperature of 20 °C. The reaction time is 22 hours. The yield is 47 %.
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When you are using this chemical, please be cautious about it as the following:
It is irritating to eyes, respiratory system and skin. In case of contact with eyes, rinse immediately with plenty of water and seek medical advice. If you want to contact this product, you must wear suitable protective clothing, gloves and eye/face protection.
People can use the following data to convert to the molecule structure.
1. SMILES:[O-][N+](=O)c1ccccc1N2CCNCC2
2. InChI:InChI=1/C10H13N3O2/c14-13(15)10-4-2-1-3-9(10)12-7-5-11-6-8-12/h1-4,11H,5-8H2