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1-(2,3-Dichlorophenyl)Piperazine Hydrochloride
CAS: 119532-26-2 | C10H13Cl3N2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
119532-26-2
Molecular Formula:
C10H13Cl3N2
Molecular Mass:
267.59 g/mol
Names and Synonyms:
1-(2,3-Dichlorophenyl)Piperazine Hydrochloride
Piperazine, 1-(2,3-dichlorophenyl)-, hydrochloride (1:1)
Piperazine, 1-(2,3-dichlorophenyl)-, hydrochloride
Piperazine, 1-(2,3-dichlorophenyl)-, monohydrochloride
1-(2,3-Dichlorophenyl)piperazine hydrochloride
1-(2,3-Dichlorophenyl)piperazine monohydrochloride
Identifiers:
SMILES:
Cl.Clc1cccc(N2CCNCC2)c1Cl
InChI:
InChI=1S/C10H12Cl2N2.ClH/c11-8-2-1-3-9(10(8)12)14-6-4-13-5-7-14;/h1-3,13H,4-7H2;1H
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 | 267.59 g/mol | CAS Common Chemistry |
| 267.587 g/mol | RDKit | |
| 266.014431456 g/mol | RDKit | |
| Canonical SMILES | Cl.ClC1=CC=CC(=C1Cl)N2CCNCC2 | CAS Common Chemistry |
| InChI | InChI=1S/C10H12Cl2N2.ClH/c11-8-2-1-3-9(10(8)12)14-6-4-13-5-7-14;/h1-3,13H,4-7H2;1H | CAS Common Chemistry |
| InChI Key | InChIKey=CYQFNNSFAGXCEC-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1-(2,3-Dichlorophenyl)piperazine 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 | 15.27 Ų | RDKit |
| LogP | 2.8248000000000006 | RDKit |
| Molar Refractivity | 68.79270000000004 | RDKit |
