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3-Methylpicolinic Acid
CAS: 4021-07-2 | C7H7NO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
4021-07-2
Molecular Formula:
C7H7NO2
Molecular Mass:
137.14 g/mol
Names and Synonyms:
3-Methylpicolinic Acid
2-Pyridinecarboxylic acid, 3-methyl-
Picolinic acid, 3-methyl-
3-Methyl-2-pyridinecarboxylic acid
3-Methyl-2-picolinic acid
3-Methylpicolinic acid
NSC 109145
NSC 109148
Identifiers:
SMILES:
Cc1cccnc1C(=O)O
InChI:
InChI=1S/C7H7NO2/c1-5-3-2-4-8-6(5)7(9)10/h2-4H,1H3,(H,9,10)
Key Properties
Melting Point
118 °C
CAS Common Chemistry
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 | 137.14 g/mol | CAS Common Chemistry |
| 137.138 g/mol | RDKit | |
| 137.047678464 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C1=NC=CC=C1C | CAS Common Chemistry |
| InChI | InChI=1S/C7H7NO2/c1-5-3-2-4-8-6(5)7(9)10/h2-4H,1H3,(H,9,10) | CAS Common Chemistry |
| InChI Key | InChIKey=LMHIBYREWJHKNZ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 118 °C | CAS Common Chemistry |
| Name | 3-Methylpicolinic 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 |
| LogP | 1.08822 | RDKit |
| Molar Refractivity | 35.933299999999996 | RDKit |
