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Molecule
3-Methoxy-2-Nitrobenzaldehyde
CAS: 53055-05-3 · C8H7NO4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 53055-05-3
- Molecular Formula
- C8H7NO4
- Molecular Mass
- 181.15 g/mol
Identifiers
CAS Registry Number
53055-05-3
SMILES
COc1cccc(C=O)c1[N+](=O)[O-]
InChI Key
GDTUACILWWLIJF-UHFFFAOYSA-N
InChI
InChI=1S/C8H7NO4/c1-13-7-4-2-3-6(5-10)8(7)9(11)12/h2-5H,1H3
Names and Synonyms
- 3-Methoxy-2-Nitrobenzaldehyde Synonym
- Benzaldehyde, 3-methoxy-2-nitro- Synonym
- m-Anisaldehyde, 2-nitro- Synonym
- 3-Methoxy-2-nitrobenzaldehyde Synonym
- 2-Nitro-3-methoxybenzaldehyde Synonym
- NSC 172558 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 181.15 g/mol | CAS Common Chemistry |
| 181.14699999999996 g/mol | RDKit | |
| 181.147 g/mol | RDKit | |
| Canonical SMILES | O=CC=1C=CC=C(OC)C1N(=O)=O | CAS Common Chemistry |
| InChI | InChI=1S/C8H7NO4/c1-13-7-4-2-3-6(5-10)8(7)9(11)12/h2-5H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=GDTUACILWWLIJF-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 102 °C @ Solvent: Acetic acid | CAS Common Chemistry |
| Name | 3-Methoxy-2-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 |
| 64.6 Ų | chempirical lib | |
| LogP | 1.4159 | RDKit |
| Molar Refractivity | 45.03590000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.125 | RDKit |
| 0.12 | chempirical lib | |
| Exact Mass | 181.037507704 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
External Resources
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MW = 181.15 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H7NO4.
