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2,5-Dimethoxy-3-Nitrobenzoic Acid
CAS: 17894-26-7 | C9H9NO6
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
17894-26-7
Molecular Formula:
C9H9NO6
Molecular Mass:
227.17 g/mol
Names and Synonyms:
2,5-Dimethoxy-3-Nitrobenzoic Acid
Benzoic acid, 2,5-dimethoxy-3-nitro-
2,5-Dimethoxy-3-nitrobenzoic acid
Identifiers:
SMILES:
COc1cc(C(=O)O)c(OC)c([N+](=O)[O-])c1
InChI:
InChI=1S/C9H9NO6/c1-15-5-3-6(9(11)12)8(16-2)7(4-5)10(13)14/h3-4H,1-2H3,(H,11,12)
Key Properties
Melting Point
181-183 °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 | 227.17 g/mol | CAS Common Chemistry |
| 227.17199999999997 g/mol | RDKit | |
| 227.042987008 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C1=CC(OC)=CC(=C1OC)N(=O)=O | CAS Common Chemistry |
| InChI | InChI=1S/C9H9NO6/c1-15-5-3-6(9(11)12)8(16-2)7(4-5)10(13)14/h3-4H,1-2H3,(H,11,12) | CAS Common Chemistry |
| InChI Key | InChIKey=QCJROOYLFVYZEP-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 181-183 °C | CAS Common Chemistry |
| Name | 2,5-Dimethoxy-3-nitrobenzoic acid | CAS Common Chemistry |
| Heavy Atom Count | 16 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 98.9 Ų | RDKit |
| LogP | 1.3101999999999998 | RDKit |
| Molar Refractivity | 53.15970000000001 | RDKit |
