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2-Methoxy-4-Nitrophenol
CAS: 3251-56-7 | C7H7NO4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
3251-56-7
Molecular Formula:
C7H7NO4
Molecular Mass:
169.14 g/mol
Names and Synonyms:
2-Methoxy-4-Nitrophenol
Guaiacol, 4-nitro-
2-Methoxy-4-nitrophenol
4-Hydroxy-3-methoxynitrobenzene
4-Nitroguaiacol
3-Nitro-6-hydroxyanisole
3-Methoxy-4-hydroxynitrobenzene
NSC 26149
4-Nitro-2-methoxyphenol
Phenol, 2-methoxy-4-nitro-
Identifiers:
SMILES:
COc1cc([N+](=O)[O-])ccc1O
InChI:
InChI=1S/C7H7NO4/c1-12-7-4-5(8(10)11)2-3-6(7)9/h2-4,9H,1H3
Key Properties
Melting Point
99-100 °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 | 169.14 g/mol | CAS Common Chemistry |
| 169.136 g/mol | RDKit | |
| 169.037507704 g/mol | RDKit | |
| Canonical SMILES | O=N(=O)C1=CC=C(O)C(OC)=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C7H7NO4/c1-12-7-4-5(8(10)11)2-3-6(7)9/h2-4,9H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=IZLVFLOBTPURLP-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 99-100 °C | CAS Common Chemistry |
| Name | 2-Methoxy-4-nitrophenol | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 72.60000000000001 Ų | RDKit |
| LogP | 1.3089999999999997 | RDKit |
| Molar Refractivity | 41.313200000000016 | RDKit |
