Back to Search
Molecule
Piperazine, 1-(2-Ethoxyphenyl)-, Hydrochloride (1:1)
CAS: 83081-75-8 · C12H19ClN2O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 83081-75-8
- Molecular Formula
- C12H19ClN2O
- Molecular Mass
- 242.75 g/mol
Identifiers
CAS Registry Number
83081-75-8
SMILES
CCOc1ccccc1N1CCNCC1.Cl
InChI Key
OPDWQXGKXOCCDT-UHFFFAOYSA-N
InChI
InChI=1S/C12H18N2O.ClH/c1-2-15-12-6-4-3-5-11(12)14-9-7-13-8-10-14;/h3-6,13H,2,7-10H2,1H3;1H
Names and Synonyms
- Piperazine, 1-(2-Ethoxyphenyl)-, Hydrochloride (1:1) Synonym
- Piperazine, 1-(2-ethoxyphenyl)-, hydrochloride (1:1) Synonym
- Piperazine, 1-(2-ethoxyphenyl)-, monohydrochloride Synonym
- 1-(2-Ethoxyphenyl)piperazine hydrochloride Synonym
- 1-(2-Ethoxyphenyl)piperazine monohydrochloride Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 242.75 g/mol | CAS Common Chemistry |
| 242.74999999999994 g/mol | RDKit | |
| 242.747 g/mol | chempirical lib | |
| Canonical SMILES | Cl.O(C=1C=CC=CC1N2CCNCC2)CC | CAS Common Chemistry |
| InChI | InChI=1S/C12H18N2O.ClH/c1-2-15-12-6-4-3-5-11(12)14-9-7-13-8-10-14;/h3-6,13H,2,7-10H2,1H3;1H | CAS Common Chemistry |
| InChI Key | InChIKey=OPDWQXGKXOCCDT-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 207-209 °C | CAS Common Chemistry |
| Name | Piperazine, 1-(2-ethoxyphenyl)-, hydrochloride (1:1) | CAS Common Chemistry |
| Heavy Atom Count | 16 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 24.5 Ų | RDKit |
| 24.27 Ų | chempirical lib | |
| LogP | 1.9167 | RDKit |
| Molar Refractivity | 69.94170000000004 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5 | RDKit |
| Exact Mass | 242.118590908 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
Convert
Quick conversion
MW = 242.75 g/mol. Edit any field — others recompute live.
