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4-Methylnicotinic Acid
CAS: 3222-50-2 | C7H7NO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 3222-50-2
- Molecular Formula
- C7H7NO2
- Molecular Mass
- 137.14 g/mol
Identifiers
CAS Registry Number
3222-50-2
SMILES
Cc1ccncc1C(=O)O
InChI Key
ZKUZSTXNVMIDCY-UHFFFAOYSA-N
InChI
InChI=1S/C7H7NO2/c1-5-2-3-8-4-6(5)7(9)10/h2-4H,1H3,(H,9,10)
Names and Synonyms
- 4-Methylnicotinic Acid Systematic Name
- NSC 22592 Synonym
- 3-Pyridinecarboxylic acid, 4-methyl- Synonym
- Nicotinic acid, 4-methyl- Synonym
- 4-Methyl-3-pyridinecarboxylic acid Synonym
- Homonicotinic acid Synonym
- 4-Picoline-3-carboxylic acid Synonym
- 4-Methylnicotinic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 137.14 g/mol | CAS Common Chemistry |
| 137.138 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C=1C=NC=CC1C | CAS Common Chemistry |
| InChI | InChI=1S/C7H7NO2/c1-5-2-3-8-4-6(5)7(9)10/h2-4H,1H3,(H,9,10) | CAS Common Chemistry |
| InChI Key | InChIKey=ZKUZSTXNVMIDCY-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 215-216 °C | CAS Common Chemistry |
| Name | 4-Methylnicotinic 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 | 1.08822 | RDKit |
| 1.0882 | RDKit | |
| Molar Refractivity | 35.933299999999996 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1429 | RDKit |
| 0.14 | chempirical lib | |
| Exact Mass | 137.047678464 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
Related
Related molecules
Other compounds with formula C7H7NO2.
