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Piperazine, 1-(3,4-Dichlorophenyl)-, Hydrochloride (1:2)
CAS: 76835-17-1 | C10H14Cl4N2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
76835-17-1
Molecular Formula:
C10H14Cl4N2
Molecular Mass:
304.05 g/mol
Names and Synonyms:
Piperazine, 1-(3,4-Dichlorophenyl)-, Hydrochloride (1:2)
Piperazine, 1-(3,4-dichlorophenyl)-, hydrochloride (1:2)
Piperazine, 1-(3,4-dichlorophenyl)-, dihydrochloride
Identifiers:
SMILES:
Cl.Cl.Clc1ccc(N2CCNCC2)cc1Cl
InChI:
InChI=1S/C10H12Cl2N2.2ClH/c11-9-2-1-8(7-10(9)12)14-5-3-13-4-6-14;;/h1-2,7,13H,3-6H2;2*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 | 304.05 g/mol | CAS Common Chemistry |
| 304.048 g/mol | RDKit | |
| 301.991109168 g/mol | RDKit | |
| Canonical SMILES | Cl.ClC1=CC=C(C=C1Cl)N2CCNCC2 | CAS Common Chemistry |
| InChI | InChI=1S/C10H12Cl2N2.2ClH/c11-9-2-1-8(7-10(9)12)14-5-3-13-4-6-14;;/h1-2,7,13H,3-6H2;2*1H | CAS Common Chemistry |
| InChI Key | InChIKey=VADUZJRSQFZLPH-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Piperazine, 1-(3,4-dichlorophenyl)-, hydrochloride (1:2) | CAS Common Chemistry |
| Heavy Atom Count | 16 | 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 | 3.2466000000000017 | RDKit |
| Molar Refractivity | 76.04070000000003 | RDKit |
