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Molecule
Piperazine, 1-Phenyl-, Hydrochloride (1:1)
CAS: 2210-93-7 · C10H15ClN2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 2210-93-7
- Molecular Formula
- C10H15ClN2
- Molecular Mass
- 198.70 g/mol
Identifiers
CAS Registry Number
2210-93-7
SMILES
Cl.c1ccc(N2CCNCC2)cc1
InChI Key
NQNZNONJZASOKL-UHFFFAOYSA-N
InChI
InChI=1S/C10H14N2.ClH/c1-2-4-10(5-3-1)12-8-6-11-7-9-12;/h1-5,11H,6-9H2;1H
Names and Synonyms
- Piperazine, 1-Phenyl-, Hydrochloride (1:1) Systematic Name
- Piperazine, 1-phenyl-, hydrochloride (1:1) Synonym
- Piperazine, 1-phenyl-, monohydrochloride Synonym
- 1-Phenylpiperazine hydrochloride Synonym
- N-Phenylpiperazine hydrochloride Synonym
- 4-Phenylpiperazine hydrochloride Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 198.70 g/mol | CAS Common Chemistry |
| 198.697 g/mol | RDKit | |
| 198.694 g/mol | chempirical lib | |
| Canonical SMILES | Cl.C=1C=CC(=CC1)N2CCNCC2 | CAS Common Chemistry |
| InChI | InChI=1S/C10H14N2.ClH/c1-2-4-10(5-3-1)12-8-6-11-7-9-12;/h1-5,11H,6-9H2;1H | CAS Common Chemistry |
| InChI Key | InChIKey=NQNZNONJZASOKL-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 247 °C (decomp) | CAS Common Chemistry |
| Name | Piperazine, 1-phenyl-, hydrochloride (1:1) | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 15.27 Ų | RDKit |
| 15.04 Ų | chempirical lib | |
| LogP | 1.5179999999999998 | RDKit |
| 1.518 | RDKit | |
| Molar Refractivity | 58.77270000000003 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4 | RDKit |
| Exact Mass | 198.09237616 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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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.
External Resources
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MW = 198.70 g/mol. Edit any field — others recompute live.
