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2,5-Dibromo-3-Pyridinecarboxylic Acid
CAS: 29312-99-0 | C6H3Br2NO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
29312-99-0
Molecular Formula:
C6H3Br2NO2
Molecular Mass:
280.90 g/mol
Names and Synonyms:
2,5-Dibromo-3-Pyridinecarboxylic Acid
3-Pyridinecarboxylic acid, 2,5-dibromo-
Nicotinic acid, 2,5-dibromo-
2,5-Dibromo-3-pyridinecarboxylic acid
2,5-Dibromonicotinic acid
2,5-Dibromopyridine-3-carboxylic acid
Identifiers:
SMILES:
O=C(O)c1cc(Br)cnc1Br
InChI:
InChI=1S/C6H3Br2NO2/c7-3-1-4(6(10)11)5(8)9-2-3/h1-2H,(H,10,11)
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 | 280.90 g/mol | CAS Common Chemistry |
| 280.903 g/mol | RDKit | |
| 278.853052536 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C1=CC(Br)=CN=C1Br | CAS Common Chemistry |
| InChI | InChI=1S/C6H3Br2NO2/c7-3-1-4(6(10)11)5(8)9-2-3/h1-2H,(H,10,11) | CAS Common Chemistry |
| InChI Key | InChIKey=BRPWRSWAXHWEPS-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2,5-Dibromo-3-pyridinecarboxylic acid | CAS Common Chemistry |
| Heavy Atom Count | 11 | 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 |
| LogP | 2.3048 | RDKit |
| Molar Refractivity | 46.59630000000001 | RDKit |
