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5-Bromo-3-Fluoropicolinic Acid
CAS: 669066-91-5 | C6H3BrFNO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
669066-91-5
Molecular Formula:
C6H3BrFNO2
Molecular Mass:
220.00 g/mol
Names and Synonyms:
5-Bromo-3-Fluoropicolinic Acid
2-Pyridinecarboxylic acid, 5-bromo-3-fluoro-
5-Bromo-3-fluoro-2-pyridinecarboxylic acid
5-Bromo-3-fluoropyridine-2-carboxylic acid
5-Bromo-3-fluoropicolinic acid
Identifiers:
SMILES:
O=C(O)c1ncc(Br)cc1F
InChI:
InChI=1S/C6H3BrFNO2/c7-3-1-4(8)5(6(10)11)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 | 220.00 g/mol | CAS Common Chemistry |
| 219.99699999999999 g/mol | RDKit | |
| 218.933118656 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C1=NC=C(Br)C=C1F | CAS Common Chemistry |
| InChI | InChI=1S/C6H3BrFNO2/c7-3-1-4(8)5(6(10)11)9-2-3/h1-2H,(H,10,11) | CAS Common Chemistry |
| InChI Key | InChIKey=JXHUXOAJAYWMHK-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 5-Bromo-3-fluoropicolinic 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 | 1.6814 | RDKit |
| Molar Refractivity | 38.8543 | RDKit |
