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Methyl 5-Bromo-2-Chloronicotinate
CAS: 78686-79-0 | C7H5BrClNO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
78686-79-0
Molecular Formula:
C7H5BrClNO2
Molecular Mass:
250.48 g/mol
Names and Synonyms:
Methyl 5-Bromo-2-Chloronicotinate
Methyl 2-chloro-5-bromo-3-pyridinecarboxylate
3-Pyridinecarboxylic acid, 5-bromo-2-chloro-, methyl ester
5-Bromo-2-chloronicotinic acid methyl ester
Methyl 5-bromo-2-chloronicotinate
5-Bromo-2-chloropyridine-3-carboxylic acid methyl ester
Methyl 5-bromo-2-chloropyridine-3-carboxylate
Identifiers:
SMILES:
COC(=O)c1cc(Br)cnc1Cl
InChI:
InChI=1S/C7H5BrClNO2/c1-12-7(11)5-2-4(8)3-10-6(5)9/h2-3H,1H3
Key Properties
Melting Point
48-49 °C @ Solvent: Ethanol, Water
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 | 250.48 g/mol | CAS Common Chemistry |
| 250.47899999999998 g/mol | RDKit | |
| 248.91921818 g/mol | RDKit | |
| Canonical SMILES | O=C(OC)C1=CC(Br)=CN=C1Cl | CAS Common Chemistry |
| InChI | InChI=1S/C7H5BrClNO2/c1-12-7(11)5-2-4(8)3-10-6(5)9/h2-3H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=MOMQDEDQGJAKII-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 48-49 °C @ Solvent: Ethanol, Water | CAS Common Chemistry |
| Name | Methyl 5-bromo-2-chloronicotinate | CAS Common Chemistry |
| Heavy Atom Count | 12 | 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 | 2.2841000000000005 | RDKit |
| Molar Refractivity | 48.28650000000001 | RDKit |
