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Molecule
Methyl 6-Bromo-2-Pyridinecarboxylate
CAS: 26218-75-7 · C7H6BrNO2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 26218-75-7
- Molecular Formula
- C7H6BrNO2
- Molecular Mass
- 216.03 g/mol
Identifiers
CAS Registry Number
26218-75-7
SMILES
COC(=O)c1cccc(Br)n1
InChI Key
SGNCOKUHMXLGAH-UHFFFAOYSA-N
InChI
InChI=1S/C7H6BrNO2/c1-11-7(10)5-3-2-4-6(8)9-5/h2-4H,1H3
Names and Synonyms
- Methyl 6-Bromo-2-Pyridinecarboxylate Synonym
- 2-Pyridinecarboxylic acid, 6-bromo-, methyl ester Synonym
- Picolinic acid, 6-bromo-, methyl ester Synonym
- Methyl 6-bromo-2-pyridinecarboxylate Synonym
- Methyl 2-bromopyridine-6-carboxylate Synonym
- Methyl 6-bromopicolinate Synonym
- 6-Bromopyridine-2-carboxylic acid methyl ester Synonym
- Methyl 6-bromopyridine-2-carboxylate Synonym
- 6-Bromopicolinic acid methyl ester Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 216.03 g/mol | CAS Common Chemistry |
| 216.034 g/mol | RDKit | |
| Canonical SMILES | O=C(OC)C1=NC(Br)=CC=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C7H6BrNO2/c1-11-7(10)5-3-2-4-6(8)9-5/h2-4H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=SGNCOKUHMXLGAH-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 93-94 °C | CAS Common Chemistry |
| Name | Methyl 6-bromo-2-pyridinecarboxylate | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 39.19 Ų | RDKit |
| 38.66 Ų | chempirical lib | |
| LogP | 1.6307 | RDKit |
| Molar Refractivity | 43.27650000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1429 | RDKit |
| 0.14 | chempirical lib | |
| Exact Mass | 214.958190532 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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1
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200 ppm
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| 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 = 216.03 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H6BrNO2.
