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Molecule
1-(5-Chloro-2-Methylphenyl)Piperazine
CAS: 76835-20-6 · C11H15ClN2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 76835-20-6
- Molecular Formula
- C11H15ClN2
- Molecular Mass
- 210.71 g/mol
Identifiers
CAS Registry Number
76835-20-6
SMILES
Cc1ccc(Cl)cc1N1CCNCC1
InChI Key
FVDJRHNUZNLRJC-UHFFFAOYSA-N
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
Names and Synonyms
- 1-(5-Chloro-2-Methylphenyl)Piperazine Synonym
- Piperazine, 1-(5-chloro-2-methylphenyl)- Synonym
- 1-(5-Chloro-2-methylphenyl)piperazine Synonym
- 4-(2-Methyl-5-chlorophenyl)piperazine Synonym
- 1-(5-Chloro-o-tolyl)piperazine Synonym
- N-(5-Chloro-2-methylphenyl)piperazine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 210.71 g/mol | CAS Common Chemistry |
| 210.70799999999997 g/mol | RDKit | |
| 210.708 g/mol | RDKit | |
| 210.705 g/mol | chempirical lib | |
| 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 |
| 15.04 Ų | chempirical lib | |
| LogP | 2.05802 | RDKit |
| 2.058 | RDKit | |
| Molar Refractivity | 61.27170000000004 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4545 | RDKit |
| 0.45 | chempirical lib | |
| Exact Mass | 210.09237616 g/mol | RDKit |
| Boiling Point | 123-124 °C @ 1 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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2
1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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120
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20
0 ppm
| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
External Resources
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MW = 210.71 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C11H15ClN2.
