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4-Methoxy-3-Nitrobenzoic Acid
CAS: 89-41-8 | C8H7NO5
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
89-41-8
Molecular Formula:
C8H7NO5
Molecular Mass:
197.15 g/mol
Names and Synonyms:
4-Methoxy-3-Nitrobenzoic Acid
Benzoic acid, 4-methoxy-3-nitro-
p-Anisic acid, 3-nitro-
4-Methoxy-3-nitrobenzoic acid
3-Nitro-p-anisic acid
3-Nitro-4-methoxybenzoic acid
NSC 29085
Identifiers:
SMILES:
COc1ccc(C(=O)O)cc1[N+](=O)[O-]
InChI:
InChI=1S/C8H7NO5/c1-14-7-3-2-5(8(10)11)4-6(7)9(12)13/h2-4H,1H3,(H,10,11)
Key Properties
Melting Point
190-191 °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 | 197.15 g/mol | CAS Common Chemistry |
| 197.146 g/mol | RDKit | |
| 197.032422324 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C1=CC=C(OC)C(=C1)N(=O)=O | CAS Common Chemistry |
| InChI | InChI=1S/C8H7NO5/c1-14-7-3-2-5(8(10)11)4-6(7)9(12)13/h2-4H,1H3,(H,10,11) | CAS Common Chemistry |
| InChI Key | InChIKey=ANXBDAFDZSXOPQ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 190-191 °C | CAS Common Chemistry |
| Name | 4-Methoxy-3-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 |
| LogP | 1.3015999999999999 | RDKit |
| Molar Refractivity | 46.60770000000001 | RDKit |
