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4-Hydroxy-3-Nitrobenzoic Acid
CAS: 616-82-0 | C7H5NO5
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
616-82-0
Molecular Formula:
C7H5NO5
Molecular Mass:
183.12 g/mol
Names and Synonyms:
4-Hydroxy-3-Nitrobenzoic Acid
Benzoic acid, 4-hydroxy-3-nitro-
4-Hydroxy-3-nitrobenzoic acid
3-Nitro-4-hydroxybenzoic acid
4-Carboxy-2-nitrophenol
p-Hydroxy-m-nitrobenzoic acid
NSC 78436
Identifiers:
SMILES:
O=C(O)c1ccc(O)c([N+](=O)[O-])c1
InChI:
InChI=1S/C7H5NO5/c9-6-2-1-4(7(10)11)3-5(6)8(12)13/h1-3,9H,(H,10,11)
Key Properties
Melting Point
229-231 °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 | 183.12 g/mol | CAS Common Chemistry |
| 183.11899999999997 g/mol | RDKit | |
| 183.01677226 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C1=CC=C(O)C(=C1)N(=O)=O | CAS Common Chemistry |
| InChI | InChI=1S/C7H5NO5/c9-6-2-1-4(7(10)11)3-5(6)8(12)13/h1-3,9H,(H,10,11) | CAS Common Chemistry |
| InChI Key | InChIKey=QRYSWXFQLFLJTC-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 229-231 °C | CAS Common Chemistry |
| Name | 4-Hydroxy-3-nitrobenzoic acid | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 100.67 Ų | RDKit |
| LogP | 0.9985999999999997 | RDKit |
| Molar Refractivity | 41.72050000000001 | RDKit |
