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Molecule
1-(3-Chlorophenyl)-4-(3-Chloropropyl)Piperazine
CAS: 39577-43-0 · C13H18Cl2N2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 39577-43-0
- Molecular Formula
- C13H18Cl2N2
- Molecular Mass
- 273.21 g/mol
Identifiers
CAS Registry Number
39577-43-0
SMILES
ClCCCN1CCN(c2cccc(Cl)c2)CC1
InChI Key
NDQKGEFMUGSRNS-UHFFFAOYSA-N
InChI
InChI=1S/C13H18Cl2N2/c14-5-2-6-16-7-9-17(10-8-16)13-4-1-3-12(15)11-13/h1,3-4,11H,2,5-10H2
Names and Synonyms
- 1-(3-Chlorophenyl)-4-(3-Chloropropyl)Piperazine Synonym
- 1-(3-Chlorophenyl)-4-(3-chloropropyl)piperazine Synonym
- Piperazine, 1-(3-chlorophenyl)-4-(3-chloropropyl)- Synonym
- Piperazine, 1-(m-chlorophenyl)-4-(3-chloropropyl)- Synonym
- 3-[4-(3-Chlorophenyl)piperazin-1-yl]propyl chloride Synonym
- NSC 520934 Synonym
- 1-[4-(3-Chlorophenyl)piperazin-1-yl]-3-chloropropane Synonym
- 1-(3-Chloropropyl)-4-(3-chlorophenyl)piperazine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 273.21 g/mol | CAS Common Chemistry |
| 273.2070000000001 g/mol | RDKit | |
| 273.207 g/mol | RDKit | |
| 273.201 g/mol | chempirical lib | |
| Canonical SMILES | ClC1=CC=CC(=C1)N2CCN(CC2)CCCCl | CAS Common Chemistry |
| InChI | InChI=1S/C13H18Cl2N2/c14-5-2-6-16-7-9-17(10-8-16)13-4-1-3-12(15)11-13/h1,3-4,11H,2,5-10H2 | CAS Common Chemistry |
| InChI Key | InChIKey=NDQKGEFMUGSRNS-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1-(3-Chlorophenyl)-4-(3-chloropropyl)piperazine | CAS Common Chemistry |
| Heavy Atom Count | 17 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 6.48 Ų | RDKit |
| 6.02 Ų | chempirical lib | |
| LogP | 3.0909000000000013 | RDKit |
| 3.0909 | RDKit | |
| Molar Refractivity | 75.44200000000004 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5385 | RDKit |
| 0.54 | chempirical lib | |
| Exact Mass | 272.084703936 g/mol | RDKit |
| Boiling Point | 157-162 °C @ 0.5 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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8
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
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100
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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.
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MW = 273.21 g/mol. Edit any field — others recompute live.
