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Molecule
Piperazine, 1-(3,4-Dichlorophenyl)-, Hydrochloride (1:2)
CAS: 76835-17-1 · C10H14Cl4N2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 76835-17-1
- Molecular Formula
- C10H14Cl4N2
- Molecular Mass
- 304.05 g/mol
Identifiers
CAS Registry Number
76835-17-1
SMILES
Cl.Cl.Clc1ccc(N2CCNCC2)cc1Cl
InChI Key
VADUZJRSQFZLPH-UHFFFAOYSA-N
InChI
InChI=1S/C10H12Cl2N2.2ClH/c11-9-2-1-8(7-10(9)12)14-5-3-13-4-6-14;;/h1-2,7,13H,3-6H2;2*1H
Names and Synonyms
- Piperazine, 1-(3,4-Dichlorophenyl)-, Hydrochloride (1:2) Synonym
- Piperazine, 1-(3,4-dichlorophenyl)-, hydrochloride (1:2) Synonym
- Piperazine, 1-(3,4-dichlorophenyl)-, dihydrochloride Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 304.05 g/mol | CAS Common Chemistry |
| 304.048 g/mol | RDKit | |
| 304.036 g/mol | chempirical lib | |
| Canonical SMILES | Cl.ClC1=CC=C(C=C1Cl)N2CCNCC2 | CAS Common Chemistry |
| InChI | InChI=1S/C10H12Cl2N2.2ClH/c11-9-2-1-8(7-10(9)12)14-5-3-13-4-6-14;;/h1-2,7,13H,3-6H2;2*1H | CAS Common Chemistry |
| InChI Key | InChIKey=VADUZJRSQFZLPH-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Piperazine, 1-(3,4-dichlorophenyl)-, hydrochloride (1:2) | CAS Common Chemistry |
| Heavy Atom Count | 16 | 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 | 3.2466000000000017 | RDKit |
| 3.2466 | RDKit | |
| Molar Refractivity | 76.04070000000003 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4 | RDKit |
| Exact Mass | 301.991109168 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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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.
External Resources
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MW = 304.05 g/mol. Edit any field — others recompute live.
