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Benzoic Acid, 2-Hydroxy-3-Nitro-, Methyl Ester
CAS: 22621-41-6 | C8H7NO5
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
22621-41-6
Molecular Formula:
C8H7NO5
Molecular Mass:
197.15 g/mol
Names and Synonyms:
Benzoic Acid, 2-Hydroxy-3-Nitro-, Methyl Ester
Benzoic acid, 2-hydroxy-3-nitro-, methyl ester
Salicylic acid, 3-nitro-, methyl ester
Methyl 3-nitrosalicylate
2-(Methoxycarbonyl)-6-nitrophenol
3-Nitrosalicylic acid methyl ester
Methyl 2-hydroxy-3-nitrobenzoate
2-Hydroxy-3-nitrobenzoic acid methyl ester
Identifiers:
SMILES:
COC(=O)c1cccc([N+](=O)[O-])c1O
InChI:
InChI=1S/C8H7NO5/c1-14-8(11)5-3-2-4-6(7(5)10)9(12)13/h2-4,10H,1H3
Key Properties
Melting Point
93 °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 |
| 197.14599999999996 g/mol | RDKit | |
| 197.032422324 g/mol | RDKit | |
| Canonical SMILES | O=C(OC)C1=CC=CC(=C1O)N(=O)=O | CAS Common Chemistry |
| InChI | InChI=1S/C8H7NO5/c1-14-8(11)5-3-2-4-6(7(5)10)9(12)13/h2-4,10H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=NIBVYEHAFBEVFI-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 93 °C | CAS Common Chemistry |
| Name | Benzoic acid, 2-hydroxy-3-nitro-, methyl ester | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 89.67 Ų | RDKit |
| LogP | 1.0869999999999997 | RDKit |
| Molar Refractivity | 46.10070000000002 | RDKit |
