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1-(3,4-Dichlorophenyl)Piperazine
CAS: 57260-67-0 | C10H12Cl2N2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
57260-67-0
Molecular Formula:
C10H12Cl2N2
Molecular Mass:
231.13 g/mol
Names and Synonyms:
1-(3,4-Dichlorophenyl)Piperazine
Piperazine, 1-(3,4-dichlorophenyl)-
1-(3,4-Dichlorophenyl)piperazine
N-3,4-Dichlorophenylpiperazine
Identifiers:
SMILES:
Clc1ccc(N2CCNCC2)cc1Cl
InChI:
InChI=1S/C10H12Cl2N2/c11-9-2-1-8(7-10(9)12)14-5-3-13-4-6-14/h1-2,7,13H,3-6H2
Key Properties
Boiling Point
202 °C @ Press: 15 Torr
CAS Common Chemistry
Melting Point
175-177 °C
CAS Common Chemistry
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 | 231.13 g/mol | CAS Common Chemistry |
| 231.12599999999998 g/mol | RDKit | |
| 230.03775374399999 g/mol | RDKit | |
| Boiling Point | 202 °C @ Press: 15 Torr | CAS Common Chemistry |
| Canonical SMILES | ClC1=CC=C(C=C1Cl)N2CCNCC2 | CAS Common Chemistry |
| InChI | InChI=1S/C10H12Cl2N2/c11-9-2-1-8(7-10(9)12)14-5-3-13-4-6-14/h1-2,7,13H,3-6H2 | CAS Common Chemistry |
| InChI Key | InChIKey=PXFJLKKZSWWVRX-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 175-177 °C | CAS Common Chemistry |
| Name | 1-(3,4-Dichlorophenyl)piperazine | CAS Common Chemistry |
| Heavy Atom Count | 14 | 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 | 2.4030000000000005 | RDKit |
| Molar Refractivity | 61.54470000000003 | RDKit |
