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Molecule
4-Hydroxynicotinic Acid
CAS: 609-70-1 · C6H5NO3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 609-70-1
- Molecular Formula
- C6H5NO3
- Molecular Mass
- 139.11 g/mol
Identifiers
CAS Registry Number
609-70-1
SMILES
O=C(O)c1c[nH]ccc1=O
InChI Key
CHCUBGPSZDGABM-UHFFFAOYSA-N
InChI
InChI=1S/C6H5NO3/c8-5-1-2-7-3-4(5)6(9)10/h1-3H,(H,7,8)(H,9,10)
Names and Synonyms
- 4-Hydroxynicotinic Acid Systematic Name
- 3-Pyridinecarboxylic acid, 4-hydroxy- Synonym
- Nicotinic acid, 4-hydroxy- Synonym
- 4-Hydroxy-3-pyridinecarboxylic acid Synonym
- 4-Hydroxynicotinic acid Synonym
- 4-Hydroxypyridine-3-carboxylic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 139.11 g/mol | CAS Common Chemistry |
| 139.10999999999999 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 |
| 66.37 Ų | chempirical lib | |
| LogP | 0.0731 | RDKit |
| Molar Refractivity | 34.022000000000006 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 139.02694302 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
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MW = 139.11 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C6H5NO3.
