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Molecule
3-Methoxy-4-Nitrobenzoic Acid
CAS: 5081-36-7 · C8H7NO5
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 5081-36-7
- Molecular Formula
- C8H7NO5
- Molecular Mass
- 197.15 g/mol
Identifiers
CAS Registry Number
5081-36-7
SMILES
COc1cc(C(=O)O)ccc1[N+](=O)[O-]
InChI Key
PWURRRRGLCVBMX-UHFFFAOYSA-N
InChI
InChI=1S/C8H7NO5/c1-14-7-4-5(8(10)11)2-3-6(7)9(12)13/h2-4H,1H3,(H,10,11)
Names and Synonyms
- 3-Methoxy-4-Nitrobenzoic Acid Synonym
- Benzoic acid, 3-methoxy-4-nitro- Synonym
- m-Anisic acid, 4-nitro- Synonym
- 3-Methoxy-4-nitrobenzoic acid Synonym
- NSC 148471 Synonym
- 4-Nitro-3-methoxybenzoic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 197.15 g/mol | CAS Common Chemistry |
| 197.146 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C1=CC=C(C(OC)=C1)N(=O)=O | CAS Common Chemistry |
| InChI | InChI=1S/C8H7NO5/c1-14-7-4-5(8(10)11)2-3-6(7)9(12)13/h2-4H,1H3,(H,10,11) | CAS Common Chemistry |
| InChI Key | InChIKey=PWURRRRGLCVBMX-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 229-230 °C | CAS Common Chemistry |
| Name | 3-Methoxy-4-nitrobenzoic acid | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 89.67 Ų | RDKit |
| 84.83 Ų | chempirical lib | |
| LogP | 1.3015999999999999 | RDKit |
| 1.3016 | RDKit | |
| Molar Refractivity | 46.60770000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.125 | RDKit |
| 0.12 | chempirical lib | |
| Exact Mass | 197.032422324 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
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MW = 197.15 g/mol. Edit any field — others recompute live.
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