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Molecule
1-(3,5-Dichlorophenyl)Piperazine
CAS: 55827-50-4 · C10H12Cl2N2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 55827-50-4
- Molecular Formula
- C10H12Cl2N2
- Molecular Mass
- 231.13 g/mol
Identifiers
CAS Registry Number
55827-50-4
SMILES
Clc1cc(Cl)cc(N2CCNCC2)c1
InChI Key
LISGMSBYRAXPJH-UHFFFAOYSA-N
InChI
InChI=1S/C10H12Cl2N2/c11-8-5-9(12)7-10(6-8)14-3-1-13-2-4-14/h5-7,13H,1-4H2
Names and Synonyms
- 1-(3,5-Dichlorophenyl)Piperazine Synonym
- Piperazine, 1-(3,5-dichlorophenyl)- Synonym
- 1-(3,5-Dichlorophenyl)piperazine Synonym
- 4-(3,5-Dichlorophenyl)piperazine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 231.13 g/mol | CAS Common Chemistry |
| 231.12599999999998 g/mol | RDKit | |
| 231.126 g/mol | RDKit | |
| 231.12 g/mol | chempirical lib | |
| Canonical SMILES | ClC=1C=C(Cl)C=C(C1)N2CCNCC2 | CAS Common Chemistry |
| InChI | InChI=1S/C10H12Cl2N2/c11-8-5-9(12)7-10(6-8)14-3-1-13-2-4-14/h5-7,13H,1-4H2 | CAS Common Chemistry |
| InChI Key | InChIKey=LISGMSBYRAXPJH-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1-(3,5-Dichlorophenyl)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 | 2.4030000000000005 | RDKit |
| 2.403 | RDKit | |
| Molar Refractivity | 61.54470000000003 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4 | RDKit |
| Exact Mass | 230.03775374399999 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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5
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
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.
External Resources
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MW = 231.13 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C10H12Cl2N2.
