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Molecule
4-Nitrocatechol
CAS: 3316-09-4 · C6H5NO4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 3316-09-4
- Molecular Formula
- C6H5NO4
- Molecular Mass
- 155.11 g/mol
Identifiers
CAS Registry Number
3316-09-4
SMILES
O=[N+]([O-])c1ccc(O)c(O)c1
InChI Key
XJNPNXSISMKQEX-UHFFFAOYSA-N
InChI
InChI=1S/C6H5NO4/c8-5-2-1-4(7(10)11)3-6(5)9/h1-3,8-9H
Names and Synonyms
- 4-Nitrocatechol Systematic Name
- 1,2-Benzenediol, 4-nitro- Synonym
- Pyrocatechol, 4-nitro- Synonym
- 4-Nitro-1,2-benzenediol Synonym
- 4-Nitropyrocatechol Synonym
- 4-Nitrocatechol Synonym
- 4-Nitro-1,2-dihydroxybenzene Synonym
- 1,2-Dihydroxy-4-nitrobenzene Synonym
- 3,4-Dihydroxynitrobenzene Synonym
- p-Nitrocatechol Synonym
- 4-Nitrobenzcatechin Synonym
- NSC 80651 Synonym
- 3,4-Dihydroxy-1-nitrobenzene Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 155.11 g/mol | CAS Common Chemistry |
| 155.10899999999998 g/mol | RDKit | |
| 155.109 g/mol | RDKit | |
| Canonical SMILES | O=N(=O)C1=CC=C(O)C(O)=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C6H5NO4/c8-5-2-1-4(7(10)11)3-6(5)9/h1-3,8-9H | CAS Common Chemistry |
| InChI Key | InChIKey=XJNPNXSISMKQEX-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 174-176 °C | CAS Common Chemistry |
| Name | 4-Nitrocatechol | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 83.60000000000001 Ų | RDKit |
| 83.6 Ų | RDKit | |
| 78.76 Ų | chempirical lib | |
| LogP | 1.0059999999999998 | RDKit |
| 1.006 | RDKit | |
| Molar Refractivity | 36.42600000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 155.02185764 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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200 ppm
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| 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.
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MW = 155.11 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C6H5NO4.
