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Molecule
1-(3-Chlorophenyl)Piperazine Dihydrochloride
CAS: 51639-49-7 · C10H15Cl3N2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 51639-49-7
- Molecular Formula
- C10H15Cl3N2
- Molecular Mass
- 269.60 g/mol
Identifiers
CAS Registry Number
51639-49-7
SMILES
Cl.Cl.Clc1cccc(N2CCNCC2)c1
InChI Key
OSZCTRWSGNWWBL-UHFFFAOYSA-N
InChI
InChI=1S/C10H13ClN2.2ClH/c11-9-2-1-3-10(8-9)13-6-4-12-5-7-13;;/h1-3,8,12H,4-7H2;2*1H
Names and Synonyms
- 1-(3-Chlorophenyl)Piperazine Dihydrochloride Systematic Name
- Piperazine, 1-(3-chlorophenyl)-, hydrochloride (1:2) Synonym
- Piperazine, 1-(3-chlorophenyl)-, dihydrochloride Synonym
- N-(3-Chlorophenyl)piperazine dihydrochloride Synonym
- 1-m-Chlorophenylpiperazine dihydrochloride Synonym
- 1-(3-Chlorophenyl)piperazine dihydrochloride Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 269.60 g/mol | CAS Common Chemistry |
| 269.603 g/mol | RDKit | |
| 269.594 g/mol | chempirical lib | |
| Canonical SMILES | Cl.ClC1=CC=CC(=C1)N2CCNCC2 | CAS Common Chemistry |
| InChI | InChI=1S/C10H13ClN2.2ClH/c11-9-2-1-3-10(8-9)13-6-4-12-5-7-13;;/h1-3,8,12H,4-7H2;2*1H | CAS Common Chemistry |
| InChI Key | InChIKey=OSZCTRWSGNWWBL-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1-(3-Chlorophenyl)piperazine dihydrochloride | CAS Common Chemistry |
| Heavy Atom Count | 15 | 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 | 2.5932000000000013 | RDKit |
| 2.5932 | RDKit | |
| Molar Refractivity | 71.03070000000004 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4 | RDKit |
| Exact Mass | 268.03008152 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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200 ppm
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| 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.
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MW = 269.60 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C10H15Cl3N2.
