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5-Methoxy-2-Nitrophenol
CAS: 704-14-3 | C7H7NO4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
704-14-3
Molecular Formula:
C7H7NO4
Molecular Mass:
169.14 g/mol
Names and Synonyms:
5-Methoxy-2-Nitrophenol
Phenol, 5-methoxy-2-nitro-
5-Methoxy-2-nitrophenol
3-Methoxy-6-nitrophenol
2-Nitro-5-methoxyphenol
2-Hydroxy-4-methoxynitrobenzene
NSC 1167
Identifiers:
SMILES:
COc1ccc([N+](=O)[O-])c(O)c1
InChI:
InChI=1S/C7H7NO4/c1-12-5-2-3-6(8(10)11)7(9)4-5/h2-4,9H,1H3
Key Properties
Melting Point
95 °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(OC)C=C1O | CAS Common Chemistry |
| InChI | InChI=1S/C7H7NO4/c1-12-5-2-3-6(8(10)11)7(9)4-5/h2-4,9H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=NRTULWPODYLFOJ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 95 °C | CAS Common Chemistry |
| Name | 5-Methoxy-2-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 |
