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Molecule
3-Bromoisonicotinic Acid
CAS: 13959-02-9 · C6H4BrNO2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 13959-02-9
- Molecular Formula
- C6H4BrNO2
- Molecular Mass
- 202.01 g/mol
Identifiers
CAS Registry Number
13959-02-9
SMILES
O=C(O)c1ccncc1Br
InChI Key
AVXWWBFBRTXBRM-UHFFFAOYSA-N
InChI
InChI=1S/C6H4BrNO2/c7-5-3-8-2-1-4(5)6(9)10/h1-3H,(H,9,10)
Names and Synonyms
- 3-Bromoisonicotinic Acid Systematic Name
- 4-Pyridinecarboxylic acid, 3-bromo- Synonym
- Isonicotinic acid, 3-bromo- Synonym
- 3-Bromo-4-pyridinecarboxylic acid Synonym
- 3-Bromoisonicotinic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 202.01 g/mol | CAS Common Chemistry |
| 202.00699999999998 g/mol | RDKit | |
| 202.007 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C=1C=CN=CC1Br | CAS Common Chemistry |
| InChI | InChI=1S/C6H4BrNO2/c7-5-3-8-2-1-4(5)6(9)10/h1-3H,(H,9,10) | CAS Common Chemistry |
| InChI Key | InChIKey=AVXWWBFBRTXBRM-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 220 °C @ Solvent: Water | CAS Common Chemistry |
| Name | 3-Bromoisonicotinic acid | CAS Common Chemistry |
| Heavy Atom Count | 10 | 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 | 1.5423 | RDKit |
| Molar Refractivity | 38.896300000000004 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 200.942540468 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
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MW = 202.01 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C6H4BrNO2.
