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Molecule
1-(2,3-Dichlorophenyl)Piperazine Hydrochloride
CAS: 119532-26-2 · C10H13Cl3N2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 119532-26-2
- Molecular Formula
- C10H13Cl3N2
- Molecular Mass
- 267.59 g/mol
Identifiers
CAS Registry Number
119532-26-2
SMILES
Cl.Clc1cccc(N2CCNCC2)c1Cl
InChI Key
CYQFNNSFAGXCEC-UHFFFAOYSA-N
InChI
InChI=1S/C10H12Cl2N2.ClH/c11-8-2-1-3-9(10(8)12)14-6-4-13-5-7-14;/h1-3,13H,4-7H2;1H
Names and Synonyms
- 1-(2,3-Dichlorophenyl)Piperazine Hydrochloride Synonym
- Piperazine, 1-(2,3-dichlorophenyl)-, hydrochloride (1:1) Synonym
- Piperazine, 1-(2,3-dichlorophenyl)-, hydrochloride Synonym
- Piperazine, 1-(2,3-dichlorophenyl)-, monohydrochloride Synonym
- 1-(2,3-Dichlorophenyl)piperazine hydrochloride Synonym
- 1-(2,3-Dichlorophenyl)piperazine monohydrochloride Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 267.59 g/mol | CAS Common Chemistry |
| 267.587 g/mol | RDKit | |
| 267.578 g/mol | chempirical lib | |
| Canonical SMILES | Cl.ClC1=CC=CC(=C1Cl)N2CCNCC2 | CAS Common Chemistry |
| InChI | InChI=1S/C10H12Cl2N2.ClH/c11-8-2-1-3-9(10(8)12)14-6-4-13-5-7-14;/h1-3,13H,4-7H2;1H | CAS Common Chemistry |
| InChI Key | InChIKey=CYQFNNSFAGXCEC-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1-(2,3-Dichlorophenyl)piperazine hydrochloride | 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 | 2.8248000000000006 | RDKit |
| 2.8248 | RDKit | |
| Molar Refractivity | 68.79270000000004 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4 | RDKit |
| Exact Mass | 266.014431456 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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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 = 267.59 g/mol. Edit any field — others recompute live.
