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2-Nitroresorcinol
CAS: 601-89-8 | C6H5NO4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
601-89-8
Molecular Formula:
C6H5NO4
Molecular Mass:
155.11 g/mol
Names and Synonyms:
2-Nitroresorcinol
1,3-Benzenediol, 2-nitro-
Resorcinol, 2-nitro-
2-Nitro-1,3-benzenediol
2-Nitroresorcinol
1,3-Dihydroxy-2-nitrobenzene
2,6-Dihydroxynitrobenzene
NSC 1542
Identifiers:
SMILES:
O=[N+]([O-])c1c(O)cccc1O
InChI:
InChI=1S/C6H5NO4/c8-4-2-1-3-5(9)6(4)7(10)11/h1-3,8-9H
Key Properties
Melting Point
82 °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)C=1C(O)=CC=CC1O | CAS Common Chemistry |
| InChI | InChI=1S/C6H5NO4/c8-4-2-1-3-5(9)6(4)7(10)11/h1-3,8-9H | CAS Common Chemistry |
| InChI Key | InChIKey=ZLCPKMIJYMHZMJ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 82 °C | CAS Common Chemistry |
| Name | 2-Nitroresorcinol | 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 | 1.006 | RDKit |
| Molar Refractivity | 36.42600000000001 | RDKit |
