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Benzoylpiperazine Hydrochloride
CAS: 56227-55-5 | C11H15ClN2O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
56227-55-5
Molecular Formula:
C11H15ClN2O
Molecular Mass:
226.71 g/mol
Names and Synonyms:
Benzoylpiperazine Hydrochloride
Methanone, phenyl-1-piperazinyl-, hydrochloride (1:1)
Piperazine, 1-benzoyl-, monohydrochloride
1-Benzoylpiperazine monohydrochloride
1-Benzoylpiperazine hydrochloride
N-Benzoylpiperazine hydrochloride
4-Benzoylpiperazine hydrochloride
Benzoylpiperazine hydrochloride
Identifiers:
SMILES:
Cl.O=C(c1ccccc1)N1CCNCC1
InChI:
InChI=1S/C11H14N2O.ClH/c14-11(10-4-2-1-3-5-10)13-8-6-12-7-9-13;/h1-5,12H,6-9H2;1H
Key Properties
Melting Point
274-275 °C
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 226.71 g/mol | CAS Common Chemistry |
| 226.70699999999994 g/mol | RDKit | |
| 226.08729078 g/mol | RDKit | |
| Canonical SMILES | Cl.O=C(C=1C=CC=CC1)N2CCNCC2 | CAS Common Chemistry |
| InChI | InChI=1S/C11H14N2O.ClH/c14-11(10-4-2-1-3-5-10)13-8-6-12-7-9-13;/h1-5,12H,6-9H2;1H | CAS Common Chemistry |
| InChI Key | InChIKey=KSVFXAZDBKITEF-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 274-275 °C | CAS Common Chemistry |
| Name | Benzoylpiperazine hydrochloride | CAS Common Chemistry |
| Heavy Atom Count | 15 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 32.34 Ų | RDKit |
| LogP | 1.1538 | RDKit |
| Molar Refractivity | 62.463200000000036 | RDKit |
