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2-Methoxy-4-Nitrobenzaldehyde
CAS: 136507-15-8 | C8H7NO4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
136507-15-8
Molecular Formula:
C8H7NO4
Molecular Mass:
181.15 g/mol
Names and Synonyms:
2-Methoxy-4-Nitrobenzaldehyde
Benzaldehyde, 2-methoxy-4-nitro-
2-Methoxy-4-nitrobenzaldehyde
4-Nitro-2-methoxybenzaldehyde
1-Formyl-2-methoxy-4-nitrobenzene
Identifiers:
SMILES:
COc1cc([N+](=O)[O-])ccc1C=O
InChI:
InChI=1S/C8H7NO4/c1-13-8-4-7(9(11)12)3-2-6(8)5-10/h2-5H,1H3
Key Properties
Melting Point
122 °C @ Solvent: Ethanol
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 | 181.15 g/mol | CAS Common Chemistry |
| 181.147 g/mol | RDKit | |
| 181.037507704 g/mol | RDKit | |
| Canonical SMILES | O=CC1=CC=C(C=C1OC)N(=O)=O | CAS Common Chemistry |
| InChI | InChI=1S/C8H7NO4/c1-13-8-4-7(9(11)12)3-2-6(8)5-10/h2-5H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=LEBUUZXTHMCZQZ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 122 °C @ Solvent: Ethanol | CAS Common Chemistry |
| Name | 2-Methoxy-4-nitrobenzaldehyde | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 69.44 Ų | RDKit |
| LogP | 1.4159 | RDKit |
| Molar Refractivity | 45.03590000000001 | RDKit |
