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Molecule
4-Bromopyridine Hydrochloride
CAS: 19524-06-2 · C5H5BrClN
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 19524-06-2
- Molecular Formula
- C5H5BrClN
- Molecular Mass
- 194.46 g/mol
Identifiers
CAS Registry Number
19524-06-2
SMILES
Brc1ccncc1.Cl
InChI Key
MPZMVUQGXAOJIK-UHFFFAOYSA-N
InChI
InChI=1S/C5H4BrN.ClH/c6-5-1-3-7-4-2-5;/h1-4H;1H
Names and Synonyms
- 4-Bromopyridine Hydrochloride Systematic Name
- Pyridine, 4-bromo-, hydrochloride (1:1) Synonym
- Pyridine, 4-bromo-, hydrochloride Synonym
- 4-Bromopyridine hydrochloride Synonym
- 4-Bromopyridinium chloride Synonym
- 4-Bromopyridine monohydrochloride Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 194.46 g/mol | CAS Common Chemistry |
| 194.459 g/mol | RDKit | |
| 194.456 g/mol | chempirical lib | |
| Canonical SMILES | Cl.BrC=1C=CN=CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C5H4BrN.ClH/c6-5-1-3-7-4-2-5;/h1-4H;1H | CAS Common Chemistry |
| InChI Key | InChIKey=MPZMVUQGXAOJIK-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 237-239 °C | CAS Common Chemistry |
| Name | 4-Bromopyridine hydrochloride | CAS Common Chemistry |
| Heavy Atom Count | 8 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 12.89 Ų | RDKit |
| 12.36 Ų | chempirical lib | |
| LogP | 2.2659000000000007 | RDKit |
| 2.2659 | RDKit | |
| 2.15 | chempirical lib | |
| Molar Refractivity | 39.18500000000002 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 192.92938894 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
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120
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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 = 194.46 g/mol. Edit any field — others recompute live.
