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Molecule
2-Amino-3-Bromopyridine
CAS: 13534-99-1 · C5H5BrN2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 13534-99-1
- Molecular Formula
- C5H5BrN2
- Molecular Mass
- 173.01 g/mol
Identifiers
CAS Registry Number
13534-99-1
SMILES
Nc1ncccc1Br
InChI Key
RBCARPJOEUEZLS-UHFFFAOYSA-N
InChI
InChI=1S/C5H5BrN2/c6-4-2-1-3-8-5(4)7/h1-3H,(H2,7,8)
Names and Synonyms
- 2-Amino-3-Bromopyridine Synonym
- 2-Pyridinamine, 3-bromo- Synonym
- Pyridine, 2-amino-3-bromo- Synonym
- 3-Bromo-2-pyridinamine Synonym
- 3-Bromo-2-aminopyridine Synonym
- 2-Amino-3-bromopyridine Synonym
- (3-Bromopyridin-2-yl)amine Synonym
- 2-Amino-3-bromo-2-pyridine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 173.01 g/mol | CAS Common Chemistry |
| 173.01299999999998 g/mol | RDKit | |
| 173.013 g/mol | RDKit | |
| Canonical SMILES | BrC1=CC=CN=C1N | CAS Common Chemistry |
| InChI | InChI=1S/C5H5BrN2/c6-4-2-1-3-8-5(4)7/h1-3H,(H2,7,8) | CAS Common Chemistry |
| InChI Key | InChIKey=RBCARPJOEUEZLS-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 65-66 °C | CAS Common Chemistry |
| Name | 2-Amino-3-bromopyridine | CAS Common Chemistry |
| Heavy Atom Count | 8 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 38.91 Ų | RDKit |
| 38.38 Ų | chempirical lib | |
| LogP | 1.4263 | RDKit |
| Molar Refractivity | 36.3494 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 171.96361026 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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8
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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120
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20
0 ppm
| 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 = 173.01 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C5H5BrN2.
