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Molecule
Piperazine, 1-(Phenylmethyl)-, Hydrochloride (1:1)
CAS: 110475-31-5 · C11H17ClN2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 110475-31-5
- Molecular Formula
- C11H17ClN2
- Molecular Mass
- 212.72 g/mol
Identifiers
CAS Registry Number
110475-31-5
SMILES
Cl.c1ccc(CN2CCNCC2)cc1
InChI Key
HRSFWIYFGGDGQO-UHFFFAOYSA-N
InChI
InChI=1S/C11H16N2.ClH/c1-2-4-11(5-3-1)10-13-8-6-12-7-9-13;/h1-5,12H,6-10H2;1H
Names and Synonyms
- Piperazine, 1-(Phenylmethyl)-, Hydrochloride (1:1) Systematic Name
- Piperazine, 1-(phenylmethyl)-, hydrochloride (1:1) Synonym
- Piperazine, 1-benzyl-, hydrochloride Synonym
- Piperazine, 1-(phenylmethyl)-, monohydrochloride Synonym
- 4-Benzylpiperazine hydrochloride Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 212.72 g/mol | CAS Common Chemistry |
| 212.724 g/mol | RDKit | |
| 212.721 g/mol | chempirical lib | |
| Canonical SMILES | Cl.C=1C=CC(=CC1)CN2CCNCC2 | CAS Common Chemistry |
| InChI | InChI=1S/C11H16N2.ClH/c1-2-4-11(5-3-1)10-13-8-6-12-7-9-13;/h1-5,12H,6-10H2;1H | CAS Common Chemistry |
| InChI Key | InChIKey=HRSFWIYFGGDGQO-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 167-168 °C | CAS Common Chemistry |
| Name | Piperazine, 1-(phenylmethyl)-, hydrochloride (1:1) | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 15.27 Ų | RDKit |
| 15.04 Ų | chempirical lib | |
| LogP | 1.5135999999999996 | RDKit |
| 1.5136 | RDKit | |
| Molar Refractivity | 61.836700000000036 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4545 | RDKit |
| 0.45 | chempirical lib | |
| Exact Mass | 212.10802622399999 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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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 = 212.72 g/mol. Edit any field — others recompute live.
