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Molecule
3-Hydroxy-4-Nitrobenzoic Acid
CAS: 619-14-7 · C7H5NO5
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 619-14-7
- Molecular Formula
- C7H5NO5
- Molecular Mass
- 183.12 g/mol
Identifiers
CAS Registry Number
619-14-7
SMILES
O=C(O)c1ccc([N+](=O)[O-])c(O)c1
InChI Key
XLDLRRGZWIEEHT-UHFFFAOYSA-N
InChI
InChI=1S/C7H5NO5/c9-6-3-4(7(10)11)1-2-5(6)8(12)13/h1-3,9H,(H,10,11)
Names and Synonyms
- 3-Hydroxy-4-Nitrobenzoic Acid Synonym
- Benzoic acid, 3-hydroxy-4-nitro- Synonym
- 3-Hydroxy-4-nitrobenzoic acid Synonym
- 4-Nitro-3-hydroxybenzoic acid Synonym
- 3-Carboxy-6-nitrophenol Synonym
- NSC 46823 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 183.12 g/mol | CAS Common Chemistry |
| 183.119 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C1=CC=C(C(O)=C1)N(=O)=O | CAS Common Chemistry |
| InChI | InChI=1S/C7H5NO5/c9-6-3-4(7(10)11)1-2-5(6)8(12)13/h1-3,9H,(H,10,11) | CAS Common Chemistry |
| InChI Key | InChIKey=XLDLRRGZWIEEHT-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 229-231 °C | CAS Common Chemistry |
| Name | 3-Hydroxy-4-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 |
| 95.83 Ų | chempirical lib | |
| LogP | 0.9985999999999999 | RDKit |
| 0.9986 | RDKit | |
| Molar Refractivity | 41.72050000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 183.01677226 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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5
4
3
2
1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
160
140
120
100
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40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
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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 = 183.12 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H5NO5.
