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Molecule
3,5-Dibromo-2-Methoxypyridine
CAS: 13472-60-1 · C6H5Br2NO
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 13472-60-1
- Molecular Formula
- C6H5Br2NO
- Molecular Mass
- 266.92 g/mol
Identifiers
CAS Registry Number
13472-60-1
SMILES
COc1ncc(Br)cc1Br
InChI Key
MBMQYTQCUCQJEH-UHFFFAOYSA-N
InChI
InChI=1S/C6H5Br2NO/c1-10-6-5(8)2-4(7)3-9-6/h2-3H,1H3
Names and Synonyms
- 3,5-Dibromo-2-Methoxypyridine Synonym
- Pyridine, 3,5-dibromo-2-methoxy- Synonym
- 3,5-Dibromo-2-methoxypyridine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 266.92 g/mol | CAS Common Chemistry |
| 266.91999999999996 g/mol | RDKit | |
| Canonical SMILES | BrC1=CN=C(OC)C(Br)=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C6H5Br2NO/c1-10-6-5(8)2-4(7)3-9-6/h2-3H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=MBMQYTQCUCQJEH-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 49-51 °C | CAS Common Chemistry |
| Name | 3,5-Dibromo-2-methoxypyridine | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 22.12 Ų | RDKit |
| 21.59 Ų | chempirical lib | |
| LogP | 2.6152000000000006 | RDKit |
| 2.6152 | RDKit | |
| Molar Refractivity | 46.18900000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1667 | RDKit |
| 0.17 | chempirical lib | |
| Exact Mass | 264.87378798000003 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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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 = 266.92 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C6H5Br2NO.
