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Molecule
Methyl 5-Bromo-2-Chloronicotinate
CAS: 78686-79-0 · C7H5BrClNO2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 78686-79-0
- Molecular Formula
- C7H5BrClNO2
- Molecular Mass
- 250.48 g/mol
Identifiers
CAS Registry Number
78686-79-0
SMILES
COC(=O)c1cc(Br)cnc1Cl
InChI Key
MOMQDEDQGJAKII-UHFFFAOYSA-N
InChI
InChI=1S/C7H5BrClNO2/c1-12-7(11)5-2-4(8)3-10-6(5)9/h2-3H,1H3
Names and Synonyms
- Methyl 5-Bromo-2-Chloronicotinate Common Name
- Methyl 2-chloro-5-bromo-3-pyridinecarboxylate Synonym
- 3-Pyridinecarboxylic acid, 5-bromo-2-chloro-, methyl ester Synonym
- 5-Bromo-2-chloronicotinic acid methyl ester Synonym
- Methyl 5-bromo-2-chloronicotinate Synonym
- 5-Bromo-2-chloropyridine-3-carboxylic acid methyl ester Synonym
- Methyl 5-bromo-2-chloropyridine-3-carboxylate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 250.48 g/mol | CAS Common Chemistry |
| 250.47899999999998 g/mol | RDKit | |
| 250.479 g/mol | RDKit | |
| 250.476 g/mol | chempirical lib | |
| 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 |
| 38.66 Ų | chempirical lib | |
| LogP | 2.2841000000000005 | RDKit |
| 2.2841 | RDKit | |
| Molar Refractivity | 48.28650000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1429 | RDKit |
| 0.14 | chempirical lib | |
| Exact Mass | 248.91921818 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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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 = 250.48 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H5BrClNO2.
