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Molecule
3-Bromo-5-Iodo-2-Pyridinamine
CAS: 697300-73-5 · C5H4BrIN2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 697300-73-5
- Molecular Formula
- C5H4BrIN2
- Molecular Mass
- 298.91 g/mol
Identifiers
CAS Registry Number
697300-73-5
SMILES
Nc1ncc(I)cc1Br
InChI Key
OYZOHRSCEASBER-UHFFFAOYSA-N
InChI
InChI=1S/C5H4BrIN2/c6-4-1-3(7)2-9-5(4)8/h1-2H,(H2,8,9)
Names and Synonyms
- 3-Bromo-5-Iodo-2-Pyridinamine Systematic Name
- 2-Pyridinamine, 3-bromo-5-iodo- Synonym
- 3-Bromo-5-iodo-2-pyridinamine Synonym
- 3-Bromo-5-iodopyridin-2-amine Synonym
- 3-Bromo-5-iodo-pyridin-2-ylamine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 298.91 g/mol | CAS Common Chemistry |
| 298.909 g/mol | RDKit | |
| Canonical SMILES | BrC1=CC(I)=CN=C1N | CAS Common Chemistry |
| InChI | InChI=1S/C5H4BrIN2/c6-4-1-3(7)2-9-5(4)8/h1-2H,(H2,8,9) | CAS Common Chemistry |
| InChI Key | InChIKey=OYZOHRSCEASBER-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 106-110 °C | CAS Common Chemistry |
| Name | 3-Bromo-5-iodo-2-pyridinamine | CAS Common Chemistry |
| Heavy Atom Count | 9 | 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 | 2.0309 | RDKit |
| 1.9 | chempirical lib | |
| Molar Refractivity | 49.0664 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 297.860258228 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
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.
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MW = 298.91 g/mol. Edit any field — others recompute live.
