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Methyl 6-Bromo-2-Pyridinecarboxylate
CAS: 26218-75-7 | C7H6BrNO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
26218-75-7
Molecular Formula:
C7H6BrNO2
Molecular Mass:
216.03 g/mol
Names and Synonyms:
Methyl 6-Bromo-2-Pyridinecarboxylate
2-Pyridinecarboxylic acid, 6-bromo-, methyl ester
Picolinic acid, 6-bromo-, methyl ester
Methyl 6-bromo-2-pyridinecarboxylate
Methyl 2-bromopyridine-6-carboxylate
Methyl 6-bromopicolinate
6-Bromopyridine-2-carboxylic acid methyl ester
Methyl 6-bromopyridine-2-carboxylate
6-Bromopicolinic acid methyl ester
Identifiers:
SMILES:
COC(=O)c1cccc(Br)n1
InChI:
InChI=1S/C7H6BrNO2/c1-11-7(10)5-3-2-4-6(8)9-5/h2-4H,1H3
Key Properties
Melting Point
93-94 °C
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 216.03 g/mol | CAS Common Chemistry |
| 216.034 g/mol | RDKit | |
| 214.958190532 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 |
| LogP | 1.6307 | RDKit |
| Molar Refractivity | 43.27650000000001 | RDKit |
