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Molecule
Benzoylpiperazine Hydrochloride
CAS: 56227-55-5 · C11H15ClN2O
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 56227-55-5
- Molecular Formula
- C11H15ClN2O
- Molecular Mass
- 226.71 g/mol
Identifiers
CAS Registry Number
56227-55-5
SMILES
Cl.O=C(c1ccccc1)N1CCNCC1
InChI Key
KSVFXAZDBKITEF-UHFFFAOYSA-N
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
Names and Synonyms
- Benzoylpiperazine Hydrochloride Synonym
- Methanone, phenyl-1-piperazinyl-, hydrochloride (1:1) Synonym
- Piperazine, 1-benzoyl-, monohydrochloride Synonym
- 1-Benzoylpiperazine monohydrochloride Synonym
- 1-Benzoylpiperazine hydrochloride Synonym
- N-Benzoylpiperazine hydrochloride Synonym
- 4-Benzoylpiperazine hydrochloride Synonym
- Benzoylpiperazine hydrochloride Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 226.71 g/mol | CAS Common Chemistry |
| 226.70699999999994 g/mol | RDKit | |
| 226.707 g/mol | RDKit | |
| 226.704 g/mol | chempirical lib | |
| 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 |
| 32.11 Ų | chempirical lib | |
| LogP | 1.1538 | RDKit |
| Molar Refractivity | 62.463200000000036 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3636 | RDKit |
| 0.36 | chempirical lib | |
| Exact Mass | 226.08729078 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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200 ppm
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| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
External Resources
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MW = 226.71 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C11H15ClN2O.
