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4-Nitrocatechol
CAS: 3316-09-4 | C6H5NO4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
3316-09-4
Molecular Formula:
C6H5NO4
Molecular Mass:
155.11 g/mol
Names and Synonyms:
4-Nitrocatechol
1,2-Benzenediol, 4-nitro-
Pyrocatechol, 4-nitro-
4-Nitro-1,2-benzenediol
4-Nitropyrocatechol
4-Nitrocatechol
4-Nitro-1,2-dihydroxybenzene
1,2-Dihydroxy-4-nitrobenzene
3,4-Dihydroxynitrobenzene
p-Nitrocatechol
4-Nitrobenzcatechin
NSC 80651
3,4-Dihydroxy-1-nitrobenzene
Identifiers:
SMILES:
O=[N+]([O-])c1ccc(O)c(O)c1
InChI:
InChI=1S/C6H5NO4/c8-5-2-1-4(7(10)11)3-6(5)9/h1-3,8-9H
Key Properties
Melting Point
174-176 °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 | 155.11 g/mol | CAS Common Chemistry |
| 155.10899999999998 g/mol | RDKit | |
| 155.02185764 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 |
| LogP | 1.0059999999999998 | RDKit |
| Molar Refractivity | 36.42600000000001 | RDKit |
