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Molecule
3-Bromopyridine
CAS: 626-55-1 · C5H4BrN
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 626-55-1
- Molecular Formula
- C5H4BrN
- Molecular Mass
- 158.00 g/mol
Identifiers
CAS Registry Number
626-55-1
SMILES
Brc1cccnc1
InChI Key
NYPYPOZNGOXYSU-UHFFFAOYSA-N
InChI
InChI=1S/C5H4BrN/c6-5-2-1-3-7-4-5/h1-4H
Names and Synonyms
- 3-Bromopyridine Synonym
- Pyridine, 3-bromo- Synonym
- 3-Bromopyridine Synonym
- 3-Pyridyl bromide Synonym
- NSC 3974 Synonym
- m-Bromopyridine Synonym
- 5-Bromopyridine Synonym
- Pyridin-3-yl bromide Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 158.00 g/mol | CAS Common Chemistry |
| 157.998 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/3-Bromopyridine | CAS Common Chemistry |
| Boiling Point | 173 °C | CAS Common Chemistry |
| Canonical SMILES | BrC=1C=NC=CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C5H4BrN/c6-5-2-1-3-7-4-5/h1-4H | CAS Common Chemistry |
| InChI Key | InChIKey=NYPYPOZNGOXYSU-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | -27.3 °C | CAS Common Chemistry |
| Name | 3-Bromopyridine | 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 | 1.8440999999999996 | RDKit |
| 1.8441 | RDKit | |
| Molar Refractivity | 31.936999999999998 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 156.952711228 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
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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 = 158.00 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C5H4BrN.
