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6-Bromo-5-Fluoro-3-Pyridinecarboxylic Acid
CAS: 38186-87-7 | C6H3BrFNO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
38186-87-7
Molecular Formula:
C6H3BrFNO2
Molecular Mass:
220.00 g/mol
Names and Synonyms:
6-Bromo-5-Fluoro-3-Pyridinecarboxylic Acid
3-Pyridinecarboxylic acid, 6-bromo-5-fluoro-
6-Bromo-5-fluoro-3-pyridinecarboxylic acid
6-Bromo-5-fluoronicotinic acid
Identifiers:
SMILES:
O=C(O)c1cnc(Br)c(F)c1
InChI:
InChI=1S/C6H3BrFNO2/c7-5-4(8)1-3(2-9-5)6(10)11/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=CN=C(Br)C(F)=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C6H3BrFNO2/c7-5-4(8)1-3(2-9-5)6(10)11/h1-2H,(H,10,11) | CAS Common Chemistry |
| InChI Key | InChIKey=YYLYQDSWERQSTR-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 6-Bromo-5-fluoro-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 | 1.6814 | RDKit |
| Molar Refractivity | 38.8543 | RDKit |
