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| CAS No.: | 51639-48-6 |
|---|---|
| Name: | 4'-PIPERAZINOACETOPHENONE |
| Article Data: | 13 |
| Molecular Structure: | |
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| Formula: | C12H16N2O |
| Molecular Weight: | 204.272 |
| Synonyms: | 1-(4-Acetylphenyl)piperazine;1-(4-Piperazin-1-ylphenyl)ethanone;1-(p-Acetylphenyl)piperazine;1-[4-(1-Piperazinyl)phenyl]-1-ethanone;4-(4-Acetylphenyl)piperazine;4-(Piperazin-1-yl)acetophenone;4'-Piperazinoacetophenone;N-(4-Acetylphenyl)piperazine;NSC 109890; |
| EINECS: | 257-332-6 |
| Density: | 1.079 g/cm3 |
| Melting Point: | 107-110 °C(lit.) |
| Boiling Point: | 382.4 °C at 760 mmHg |
| Flash Point: | 185.1 °C |
| Appearance: | yellow powder or chunks |
| Hazard Symbols: |
 Xi
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| Risk Codes: | 36/37/38 |
| Safety: | 26-37/39 |
| PSA: | 32.34000 |
| LogP: | 1.69260 |
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Specification
The Ethanone,1-[4-(1-piperazinyl)phenyl]-, with the CAS registry number 51639-48-6 and EINECS registry number 257-332-6, has the systematic name of 1-[4-(piperazin-1-yl)phenyl]ethanone. It is a kind of yellow powder or chunks, and belongs to the following product categories: Pharmacetical; Building Blocks; Heterocyclic Building Blocks; Piperazines. And the molecular formula of the chemical is C12H16N2O.
The characteristics of Ethanone,1-[4-(1-piperazinyl)phenyl]- are as followings: (1)ACD/LogP: 0.88; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -1.78; (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): 1; (8)ACD/KOC (pH 7.4): 7.2; (9)#H bond acceptors: 3; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 23.55 Å2; (13)Index of Refraction: 1.544; (14)Molar Refractivity: 59.83 cm3; (15)Molar Volume: 189.2 cm3; (16)Polarizability: 23.71×10-24cm3; (17)Surface Tension: 38.8 dyne/cm; (18)Density: 1.079 g/cm3; (19)Flash Point: 185.1 °C; (20)Enthalpy of Vaporization: 63.08 kJ/mol; (21)Boiling Point: 382.4 °C at 760 mmHg; (22)Vapour Pressure: 4.73E-06 mmHg at 25°C.
Uses of Ethanone,1-[4-(1-piperazinyl)phenyl]-: It can react with N,N-dimethyl-thioformamide to produce 4-(4-acetyl-phenyl)-piperazine-1-carbothioaldehyde. This reaction will need reagent toluene. The reaction time is 42 hours with heating, and the yield is about 65%.
You should be cautious while dealing with this chemical. It irritates to eyes, respiratory system and skin. Therefore, you had better take the following instructions: Wear suitable gloves and eye/face protection, and if in case of contacting with eyes, rinse immediately with plenty of water and seek medical advice.
Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: O=C(c1ccc(cc1)N2CCNCC2)C
(2)InChI: InChI=1/C12H16N2O/c1-10(15)11-2-4-12(5-3-11)14-8-6-13-7-9-14/h2-5,13H,6-9H2,1H3
(3)InChIKey: KPXVKKBJROCIJB-UHFFFAOYAP