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Molecule
2-Bromo-3,5-Dichloro-4-Pyridinecarboxylic Acid
CAS: 343781-56-6 · C6H2BrCl2NO2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 343781-56-6
- Molecular Formula
- C6H2BrCl2NO2
- Molecular Mass
- 270.90 g/mol
Identifiers
CAS Registry Number
343781-56-6
SMILES
O=C(O)c1c(Cl)cnc(Br)c1Cl
InChI Key
DSKHVZJZZXHWPU-UHFFFAOYSA-N
InChI
InChI=1S/C6H2BrCl2NO2/c7-5-4(9)3(6(11)12)2(8)1-10-5/h1H,(H,11,12)
Names and Synonyms
- 2-Bromo-3,5-Dichloro-4-Pyridinecarboxylic Acid Synonym
- 4-Pyridinecarboxylic acid, 2-bromo-3,5-dichloro- Synonym
- 2-Bromo-3,5-dichloro-4-pyridinecarboxylic acid Synonym
- 2-Bromo-3,5-dichloroisonicotinic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 270.90 g/mol | CAS Common Chemistry |
| 270.897 g/mol | RDKit | |
| 270.891 g/mol | chempirical lib | |
| Canonical SMILES | O=C(O)C=1C(Cl)=CN=C(Br)C1Cl | CAS Common Chemistry |
| InChI | InChI=1S/C6H2BrCl2NO2/c7-5-4(9)3(6(11)12)2(8)1-10-5/h1H,(H,11,12) | CAS Common Chemistry |
| InChI Key | InChIKey=DSKHVZJZZXHWPU-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2-Bromo-3,5-dichloro-4-pyridinecarboxylic acid | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 50.19 Ų | RDKit |
| 49.66 Ų | chempirical lib | |
| LogP | 2.8491 | RDKit |
| Molar Refractivity | 48.9163 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 268.864595764 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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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.
External Resources
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MW = 270.90 g/mol. Edit any field — others recompute live.
