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2-Acetyl-3-Pyridinecarboxylic Acid
CAS: 89942-59-6 | C8H7NO3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
89942-59-6
Molecular Formula:
C8H7NO3
Molecular Mass:
165.15 g/mol
Names and Synonyms:
2-Acetyl-3-Pyridinecarboxylic Acid
3-Pyridinecarboxylic acid, 2-acetyl-
Nicotinic acid, 2-acetyl-
2-Acetyl-3-pyridinecarboxylic acid
2-Acetylpyridine-3-carboxylic acid
2-Acetylnicotinic acid
Identifiers:
SMILES:
CC(=O)c1ncccc1C(=O)O
InChI:
InChI=1S/C8H7NO3/c1-5(10)7-6(8(11)12)3-2-4-9-7/h2-4H,1H3,(H,11,12)
Key Properties
Melting Point
126-127 °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 | 165.15 g/mol | CAS Common Chemistry |
| 165.14799999999997 g/mol | RDKit | |
| 165.042593084 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C1=CC=CN=C1C(=O)C | CAS Common Chemistry |
| InChI | InChI=1S/C8H7NO3/c1-5(10)7-6(8(11)12)3-2-4-9-7/h2-4H,1H3,(H,11,12) | CAS Common Chemistry |
| InChI Key | InChIKey=JYUCDFZMJMRPHS-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 126-127 °C | CAS Common Chemistry |
| Name | 2-Acetyl-3-pyridinecarboxylic acid | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 67.26 Ų | RDKit |
| LogP | 0.9823999999999999 | RDKit |
| Molar Refractivity | 41.200800000000015 | RDKit |
