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Molecule
5-Bromo-2-Methoxy-3-Pyridinecarboxylic Acid
CAS: 54916-66-4 · C7H6BrNO3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 54916-66-4
- Molecular Formula
- C7H6BrNO3
- Molecular Mass
- 232.03 g/mol
Identifiers
CAS Registry Number
54916-66-4
SMILES
COc1ncc(Br)cc1C(=O)O
InChI Key
SJLXURQPRRMPIV-UHFFFAOYSA-N
InChI
InChI=1S/C7H6BrNO3/c1-12-6-5(7(10)11)2-4(8)3-9-6/h2-3H,1H3,(H,10,11)
Names and Synonyms
- 5-Bromo-2-Methoxy-3-Pyridinecarboxylic Acid Systematic Name
- 3-Pyridinecarboxylic acid, 5-bromo-2-methoxy- Synonym
- 5-Bromo-2-methoxy-3-pyridinecarboxylic acid Synonym
- 5-Bromo-2-methoxynicotinic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 232.03 g/mol | CAS Common Chemistry |
| 232.033 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C1=CC(Br)=CN=C1OC | CAS Common Chemistry |
| InChI | InChI=1S/C7H6BrNO3/c1-12-6-5(7(10)11)2-4(8)3-9-6/h2-3H,1H3,(H,10,11) | CAS Common Chemistry |
| InChI Key | InChIKey=SJLXURQPRRMPIV-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 5-Bromo-2-methoxy-3-pyridinecarboxylic acid | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 59.42 Ų | RDKit |
| 58.89 Ų | chempirical lib | |
| LogP | 1.5509 | RDKit |
| Molar Refractivity | 45.4483 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1429 | RDKit |
| 0.14 | chempirical lib | |
| Exact Mass | 230.953105152 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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120
100
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40
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 = 232.03 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H6BrNO3.
