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2-Pyridinecarboxylic Acid, 5-Bromo-, Methyl Ester
CAS: 29682-15-3 | C7H6BrNO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
29682-15-3
Molecular Formula:
C7H6BrNO2
Molecular Mass:
216.03 g/mol
Names and Synonyms:
2-Pyridinecarboxylic Acid, 5-Bromo-, Methyl Ester
2-Pyridinecarboxylic acid, 5-bromo-, methyl ester
Picolinic acid, 5-bromo-, methyl ester
5-Bromopyridine-2-carboxylic acid methyl ester
Methyl 5-bromo-2-pyridinecarboxylate
Methyl 5-bromopicolinate
5-Bromopicolinic acid methyl ester
Identifiers:
SMILES:
COC(=O)c1ccc(Br)cn1
InChI:
InChI=1S/C7H6BrNO2/c1-11-7(10)6-3-2-5(8)4-9-6/h2-4H,1H3
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=C(Br)C=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C7H6BrNO2/c1-11-7(10)6-3-2-5(8)4-9-6/h2-4H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=JEURNBCYNWNADN-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2-Pyridinecarboxylic acid, 5-bromo-, methyl ester | 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 | 1.6306999999999998 | RDKit |
| Molar Refractivity | 43.27650000000001 | RDKit |
