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Molecule
6-Methoxypicolinic Acid
CAS: 26893-73-2 · C7H7NO3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 26893-73-2
- Molecular Formula
- C7H7NO3
- Molecular Mass
- 153.14 g/mol
Identifiers
CAS Registry Number
26893-73-2
SMILES
COc1cccc(C(=O)O)n1
InChI Key
KSWBODXXZITTPO-UHFFFAOYSA-N
InChI
InChI=1S/C7H7NO3/c1-11-6-4-2-3-5(8-6)7(9)10/h2-4H,1H3,(H,9,10)
Names and Synonyms
- 6-Methoxypicolinic Acid Systematic Name
- 2-Pyridinecarboxylic acid, 6-methoxy- Synonym
- Picolinic acid, 6-methoxy- Synonym
- 6-Methoxy-2-pyridinecarboxylic acid Synonym
- 6-Methoxypicolinic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 153.14 g/mol | CAS Common Chemistry |
| 153.137 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C1=NC(OC)=CC=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C7H7NO3/c1-11-6-4-2-3-5(8-6)7(9)10/h2-4H,1H3,(H,9,10) | CAS Common Chemistry |
| InChI Key | InChIKey=KSWBODXXZITTPO-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 6-Methoxypicolinic acid | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 59.42 Ų | RDKit |
| 58.89 Ų | chempirical lib | |
| LogP | 0.7883999999999999 | RDKit |
| 0.7884 | RDKit | |
| Molar Refractivity | 37.7483 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1429 | RDKit |
| 0.14 | chempirical lib | |
| Exact Mass | 153.042593084 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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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 = 153.14 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H7NO3.
