Back to Search
Picolinic Acid
CAS: 98-98-6 | C6H5NO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
98-98-6
Molecular Formula:
C6H5NO2
Molecular Mass:
123.11 g/mol
Names and Synonyms:
Picolinic Acid
2-Pyridinecarboxylic acid
Picolinic acid
o-Pyridinecarboxylic acid
2-Carboxypyridine
α-Pyridinecarboxylic acid
2-Pyridylcarboxylic acid
NSC 171
PCL 016
Pyridine-2-carboxylic acid
Identifiers:
SMILES:
O=C(O)c1ccccn1
InChI:
InChI=1S/C6H5NO2/c8-6(9)5-3-1-2-4-7-5/h1-4H,(H,8,9)
Key Properties
Boiling Point
115 °C @ Press: 5 Torr
CAS Common Chemistry
Melting Point
136.5 °C
CAS Common Chemistry
Density
1.49 g/cm³
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 | 123.11 g/mol | CAS Common Chemistry |
| 123.11099999999998 g/mol | RDKit | |
| 123.0320284 g/mol | RDKit | |
| Density | 1.49 g/cm³ | CAS Common Chemistry |
| 1.49 g/cm3 | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Picolinic_acid | CAS Common Chemistry |
| Boiling Point | 115 °C @ Press: 5 Torr | CAS Common Chemistry |
| Canonical SMILES | O=C(O)C1=NC=CC=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C6H5NO2/c8-6(9)5-3-1-2-4-7-5/h1-4H,(H,8,9) | CAS Common Chemistry |
| InChI Key | InChIKey=SIOXPEMLGUPBBT-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 136.5 °C | CAS Common Chemistry |
| Name | Picolinic acid | CAS Common Chemistry |
| Heavy Atom Count | 9 | 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 | 0.7797999999999999 | RDKit |
| Molar Refractivity | 31.196299999999994 | RDKit |
