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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 Mass:
139.11 g/mol
Names and Synonyms:
4-Hydroxynicotinic Acid
3-Pyridinecarboxylic acid, 4-hydroxy-
Nicotinic acid, 4-hydroxy-
4-Hydroxy-3-pyridinecarboxylic acid
4-Hydroxynicotinic acid
4-Hydroxypyridine-3-carboxylic acid
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)
Key Properties
Melting Point
245-247 °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 | 139.11 g/mol | CAS Common Chemistry |
| 139.10999999999999 g/mol | RDKit | |
| 139.02694302 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C=1C=NC=CC1O | CAS Common Chemistry |
| InChI | InChI=1S/C6H5NO3/c8-5-1-2-7-3-4(5)6(9)10/h1-3H,(H,7,8)(H,9,10) | CAS Common Chemistry |
| InChI Key | InChIKey=CHCUBGPSZDGABM-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 245-247 °C | CAS Common Chemistry |
| Name | 4-Hydroxynicotinic acid | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 70.16 Ų | RDKit |
| LogP | 0.0731 | RDKit |
| Molar Refractivity | 34.022000000000006 | RDKit |
