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5-Methylnicotinic Acid
CAS: 3222-49-9 | C7H7NO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
3222-49-9
Molecular Formula:
C7H7NO2
Molecular Weight:
137.13799999999998 g/mol
Names and Synonyms:
5-Methylnicotinic Acid
NSC 82649
5-Methylnicotinic acid
3-Picoline-5-carboxylic acid
5-Methyl-3-pyridinecarboxylic acid
Nicotinic acid, 5-methyl-
3-Pyridinecarboxylic acid, 5-methyl-
Identifiers:
SMILES:
Cc1cncc(C(=O)O)c1
InChI:
InChI=1S/C7H7NO2/c1-5-2-6(7(9)10)4-8-3-5/h2-4H,1H3,(H,9,10)
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
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 137.13799999999998 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 137.047678464 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 10 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 2 count | RDKit |
| Hydrogen Bond Donors | 1 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 1 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 1 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 50.19 Ų | RDKit |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | 1.08822 | RDKit |
| molecular_mass | 137.14 g/mol | Legacy Database |
| cas-canonical-smile | O=C(O)C1=CN=CC(=C1)C None | Legacy Database |
| cas-inchi | InChI=1S/C7H7NO2/c1-5-2-6(7(9)10)4-8-3-5/h2-4H,1H3,(H,9,10) None | Legacy Database |
| cas-inchi-key | InChIKey=DJDHHXDFKSLEQY-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 215 °C None | Legacy Database |
| cas-name | 5-Methylnicotinic acid None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 35.933299999999996 | RDKit |
