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 Weight:
123.11099999999998 g/mol
Names and Synonyms:
Picolinic Acid
Pyridine-2-carboxylic acid
PCL 016
NSC 171
2-Pyridylcarboxylic acid
α-Pyridinecarboxylic acid
2-Carboxypyridine
o-Pyridinecarboxylic acid
Picolinic acid
2-Pyridinecarboxylic 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)
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 | 123.11099999999998 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 123.0320284 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 9 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 | 0.7797999999999999 | RDKit |
| molecular_mass | 123.11 g/mol | Legacy Database |
| density | 1.49 g/cm³ | Legacy Database |
| wikipedia_url | https://en.wikipedia.org/wiki/Picolinic_acid None | Legacy Database |
| cas-boiling-point | 115 °C @ Press: 5 Torr None | Legacy Database |
| cas-canonical-smile | O=C(O)C1=NC=CC=C1 None | Legacy Database |
| cas-density | 1.49 g/cm3 None | Legacy Database |
| cas-inchi | InChI=1S/C6H5NO2/c8-6(9)5-3-1-2-4-7-5/h1-4H,(H,8,9) None | Legacy Database |
| cas-inchi-key | InChIKey=SIOXPEMLGUPBBT-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 136.5 °C None | Legacy Database |
| cas-name | Picolinic acid None | Legacy Database |
| wikipedia-name | Picolinic acid None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 31.196299999999994 | RDKit |
