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3-Methoxy-4-Nitrophenol
CAS: 16292-95-8 | C7H7NO4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
16292-95-8
Molecular Formula:
C7H7NO4
Molecular Mass:
169.14 g/mol
Names and Synonyms:
3-Methoxy-4-Nitrophenol
Phenol, 3-methoxy-4-nitro-
3-Methoxy-4-nitrophenol
Identifiers:
SMILES:
COc1cc(O)ccc1[N+](=O)[O-]
InChI:
InChI=1S/C7H7NO4/c1-12-7-4-5(9)2-3-6(7)8(10)11/h2-4,9H,1H3
Key Properties
Melting Point
144 °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 |
| 169.13599999999997 g/mol | RDKit | |
| 169.037507704 g/mol | RDKit | |
| Canonical SMILES | O=N(=O)C1=CC=C(O)C=C1OC | CAS Common Chemistry |
| InChI | InChI=1S/C7H7NO4/c1-12-7-4-5(9)2-3-6(7)8(10)11/h2-4,9H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=VDQSACYMBGQMFC-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 144 °C | CAS Common Chemistry |
| Name | 3-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 | 72.6 Ų | RDKit |
| LogP | 1.3089999999999997 | RDKit |
| Molar Refractivity | 41.313200000000016 | RDKit |
