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Piperazine, 1-(4-Bromophenyl)-, Hydrochloride (1:1)
CAS: 68104-62-1 | C10H14BrClN2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
68104-62-1
Molecular Formula:
C10H14BrClN2
Molecular Mass:
277.59 g/mol
Names and Synonyms:
Piperazine, 1-(4-Bromophenyl)-, Hydrochloride (1:1)
Piperazine, 1-(4-bromophenyl)-, hydrochloride (1:1)
Piperazine, 1-(4-bromophenyl)-, monohydrochloride
1-(4-Bromophenyl)piperazine monohydrochloride
1-(4-Bromophenyl)piperazine hydrochloride
Identifiers:
SMILES:
Brc1ccc(N2CCNCC2)cc1.Cl
InChI:
InChI=1S/C10H13BrN2.ClH/c11-9-1-3-10(4-2-9)13-7-5-12-6-8-13;/h1-4,12H,5-8H2;1H
Key Properties
Melting Point
240 °C (decomp)
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 | 277.59 g/mol | CAS Common Chemistry |
| 277.5929999999999 g/mol | RDKit | |
| 276.002888228 g/mol | RDKit | |
| Canonical SMILES | Cl.BrC1=CC=C(C=C1)N2CCNCC2 | CAS Common Chemistry |
| InChI | InChI=1S/C10H13BrN2.ClH/c11-9-1-3-10(4-2-9)13-7-5-12-6-8-13;/h1-4,12H,5-8H2;1H | CAS Common Chemistry |
| InChI Key | InChIKey=YDVSFRZKQMQPJD-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 240 °C (decomp) | CAS Common Chemistry |
| Name | Piperazine, 1-(4-bromophenyl)-, hydrochloride (1:1) | 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 | 2.2805000000000004 | RDKit |
| Molar Refractivity | 66.47270000000002 | RDKit |
