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Molecule
Piperidine, 4-Bromo-, Hydrobromide (1:1)
CAS: 54288-70-9 · C5H11Br2N
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 54288-70-9
- Molecular Formula
- C5H11Br2N
- Molecular Mass
- 244.96 g/mol
Identifiers
CAS Registry Number
54288-70-9
SMILES
Br.BrC1CCNCC1
InChI Key
LVTIZXGNLIKUQZ-UHFFFAOYSA-N
InChI
InChI=1S/C5H10BrN.BrH/c6-5-1-3-7-4-2-5;/h5,7H,1-4H2;1H
Names and Synonyms
- Piperidine, 4-Bromo-, Hydrobromide (1:1) Systematic Name
- Piperidine, 4-bromo-, hydrobromide (1:1) Synonym
- Piperidine, 4-bromo-, hydrobromide Synonym
- 4-Bromopiperidine hydrobromide Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 244.96 g/mol | CAS Common Chemistry |
| 244.95799999999994 g/mol | RDKit | |
| 244.958 g/mol | RDKit | |
| Canonical SMILES | Br.BrC1CCNCC1 | CAS Common Chemistry |
| InChI | InChI=1S/C5H10BrN.BrH/c6-5-1-3-7-4-2-5;/h5,7H,1-4H2;1H | CAS Common Chemistry |
| InChI Key | InChIKey=LVTIZXGNLIKUQZ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 192-193 °C | CAS Common Chemistry |
| Name | Piperidine, 4-bromo-, hydrobromide (1:1) | CAS Common Chemistry |
| Heavy Atom Count | 8 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 12.03 Ų | RDKit |
| LogP | 1.7111999999999998 | RDKit |
| 1.7112 | RDKit | |
| Molar Refractivity | 45.140700000000024 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 242.925823552 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
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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 = 244.96 g/mol. Edit any field — others recompute live.
