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1-(4-Methylphenyl)Piperazine
CAS: 39593-08-3 | C11H16N2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
39593-08-3
Molecular Formula:
C11H16N2
Molecular Mass:
176.26 g/mol
Names and Synonyms:
1-(4-Methylphenyl)Piperazine
Piperazine, 1-(4-methylphenyl)-
1-(4-Methylphenyl)piperazine
1-p-Tolylpiperazine
1-(4-Tolyl)piperazine
N-p-Tolylpiperazine
N-4-Tolylpiperazine
1-(p-Methylphenyl)piperazine
N-(4-Methylphenyl)piperazine
4-(4-Methylphenyl)piperazine
4-(4-Tolyl)piperazine
NSC 150849
Identifiers:
SMILES:
Cc1ccc(N2CCNCC2)cc1
InChI:
InChI=1S/C11H16N2/c1-10-2-4-11(5-3-10)13-8-6-12-7-9-13/h2-5,12H,6-9H2,1H3
Key Properties
Boiling Point
142-143 °C @ Press: 7 Torr
CAS Common Chemistry
Melting Point
32-33 °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 | 176.26 g/mol | CAS Common Chemistry |
| 176.263 g/mol | RDKit | |
| 176.131348512 g/mol | RDKit | |
| Boiling Point | 142-143 °C @ Press: 7 Torr | CAS Common Chemistry |
| Canonical SMILES | C=1C=C(C=CC1N2CCNCC2)C | CAS Common Chemistry |
| InChI | InChI=1S/C11H16N2/c1-10-2-4-11(5-3-10)13-8-6-12-7-9-13/h2-5,12H,6-9H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=ONEYFZXGNFNRJH-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 32-33 °C | CAS Common Chemistry |
| Name | 1-(4-Methylphenyl)piperazine | CAS Common Chemistry |
| Heavy Atom Count | 13 | 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 | 1.40462 | RDKit |
| Molar Refractivity | 56.26170000000003 | RDKit |
