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1-(5-Chloro-2-Methylphenyl)Piperazine
CAS: 76835-20-6 | C11H15ClN2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
76835-20-6
Molecular Formula:
C11H15ClN2
Molecular Mass:
210.71 g/mol
Names and Synonyms:
1-(5-Chloro-2-Methylphenyl)Piperazine
Piperazine, 1-(5-chloro-2-methylphenyl)-
1-(5-Chloro-2-methylphenyl)piperazine
4-(2-Methyl-5-chlorophenyl)piperazine
1-(5-Chloro-o-tolyl)piperazine
N-(5-Chloro-2-methylphenyl)piperazine
Identifiers:
SMILES:
Cc1ccc(Cl)cc1N1CCNCC1
InChI:
InChI=1S/C11H15ClN2/c1-9-2-3-10(12)8-11(9)14-6-4-13-5-7-14/h2-3,8,13H,4-7H2,1H3
Key Properties
Boiling Point
123-124 °C @ Press: 1 Torr
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 | 210.71 g/mol | CAS Common Chemistry |
| 210.70799999999997 g/mol | RDKit | |
| 210.09237616 g/mol | RDKit | |
| Boiling Point | 123-124 °C @ Press: 1 Torr | CAS Common Chemistry |
| Canonical SMILES | ClC1=CC=C(C(=C1)N2CCNCC2)C | CAS Common Chemistry |
| InChI | InChI=1S/C11H15ClN2/c1-9-2-3-10(12)8-11(9)14-6-4-13-5-7-14/h2-3,8,13H,4-7H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=FVDJRHNUZNLRJC-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1-(5-Chloro-2-methylphenyl)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 | 2.05802 | RDKit |
| Molar Refractivity | 61.27170000000004 | RDKit |
