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Molecule
Pyridine, Hydrobromide (1:1)
CAS: 18820-82-1 · C5H6BrN
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 18820-82-1
- Molecular Formula
- C5H6BrN
- Molecular Mass
- 160.01 g/mol
Identifiers
CAS Registry Number
18820-82-1
SMILES
Br.c1ccncc1
InChI Key
BBFCIBZLAVOLCF-UHFFFAOYSA-N
InChI
InChI=1S/C5H5N.BrH/c1-2-4-6-5-3-1;/h1-5H;1H
Names and Synonyms
- Pyridine, Hydrobromide (1:1) Systematic Name
- Pyridine, hydrobromide (1:1) Synonym
- Pyridine, hydrobromide Synonym
- Pyridinium bromide Synonym
- Pyridinium hydrobromide Synonym
- Pyridine, compd. with hydrogen bromide (1:1) Synonym
- NSC 167065 Synonym
- NSC 620577 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 160.01 g/mol | CAS Common Chemistry |
| 160.01399999999998 g/mol | RDKit | |
| 160.014 g/mol | RDKit | |
| Canonical SMILES | Br.N=1C=CC=CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C5H5N.BrH/c1-2-4-6-5-3-1;/h1-5H;1H | CAS Common Chemistry |
| InChI Key | InChIKey=BBFCIBZLAVOLCF-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 155-156 °C | CAS Common Chemistry |
| Name | Pyridine, hydrobromide (1:1) | CAS Common Chemistry |
| Heavy Atom Count | 7 | 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 | 1.6594999999999995 | RDKit |
| 1.6595 | RDKit | |
| 1.58 | chempirical lib | |
| Molar Refractivity | 34.559000000000005 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 158.968361292 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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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
80
60
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 = 160.01 g/mol. Edit any field — others recompute live.
