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4-Hydroxynicotinic Acid
CAS: 609-70-1 | C6H5NO3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
609-70-1
Molecular Formula:
C6H5NO3
Molecular Weight:
139.10999999999999 g/mol
Names and Synonyms:
4-Hydroxynicotinic Acid
4-Hydroxypyridine-3-carboxylic acid
4-Hydroxynicotinic acid
4-Hydroxy-3-pyridinecarboxylic acid
Nicotinic acid, 4-hydroxy-
3-Pyridinecarboxylic acid, 4-hydroxy-
Identifiers:
SMILES:
O=C(O)c1c[nH]ccc1=O
InChI:
InChI=1S/C6H5NO3/c8-5-1-2-7-3-4(5)6(9)10/h1-3H,(H,7,8)(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 | 139.10999999999999 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 139.02694302 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 | 2 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 | 70.16 Ų | RDKit |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | 0.0731 | RDKit |
| molecular_mass | 139.11 g/mol | Legacy Database |
| cas-canonical-smile | O=C(O)C=1C=NC=CC1O None | Legacy Database |
| cas-inchi | InChI=1S/C6H5NO3/c8-5-1-2-7-3-4(5)6(9)10/h1-3H,(H,7,8)(H,9,10) None | Legacy Database |
| cas-inchi-key | InChIKey=CHCUBGPSZDGABM-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 245-247 °C None | Legacy Database |
| cas-name | 4-Hydroxynicotinic acid None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 34.022000000000006 | RDKit |
