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Molecule
Piperazine, 1-(4-Bromophenyl)-, Hydrochloride (1:1)
CAS: 68104-62-1 · C10H14BrClN2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 68104-62-1
- Molecular Formula
- C10H14BrClN2
- Molecular Mass
- 277.59 g/mol
Identifiers
CAS Registry Number
68104-62-1
SMILES
Brc1ccc(N2CCNCC2)cc1.Cl
InChI Key
YDVSFRZKQMQPJD-UHFFFAOYSA-N
InChI
InChI=1S/C10H13BrN2.ClH/c11-9-1-3-10(4-2-9)13-7-5-12-6-8-13;/h1-4,12H,5-8H2;1H
Names and Synonyms
- Piperazine, 1-(4-Bromophenyl)-, Hydrochloride (1:1) Systematic Name
- Piperazine, 1-(4-bromophenyl)-, hydrochloride (1:1) Synonym
- Piperazine, 1-(4-bromophenyl)-, monohydrochloride Synonym
- 1-(4-Bromophenyl)piperazine monohydrochloride Synonym
- 1-(4-Bromophenyl)piperazine hydrochloride Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 277.59 g/mol | CAS Common Chemistry |
| 277.5929999999999 g/mol | RDKit | |
| 277.593 g/mol | RDKit | |
| Canonical SMILES | Cl.BrC1=CC=C(C=C1)N2CCNCC2 | CAS Common Chemistry |
| InChI | InChI=1S/C10H13BrN2.ClH/c11-9-1-3-10(4-2-9)13-7-5-12-6-8-13;/h1-4,12H,5-8H2;1H | CAS Common Chemistry |
| InChI Key | InChIKey=YDVSFRZKQMQPJD-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 240 °C (decomp) | CAS Common Chemistry |
| Name | Piperazine, 1-(4-bromophenyl)-, hydrochloride (1:1) | 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 | 2.2805000000000004 | RDKit |
| 2.2805 | RDKit | |
| Molar Refractivity | 66.47270000000002 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4 | RDKit |
| Exact Mass | 276.002888228 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.
External Resources
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MW = 277.59 g/mol. Edit any field — others recompute live.
