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Molecule
Benzoic Acid, 2-Hydroxy-3-Nitro-, Methyl Ester
CAS: 22621-41-6 · C8H7NO5
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 22621-41-6
- Molecular Formula
- C8H7NO5
- Molecular Mass
- 197.15 g/mol
Identifiers
CAS Registry Number
22621-41-6
SMILES
COC(=O)c1cccc([N+](=O)[O-])c1O
InChI Key
NIBVYEHAFBEVFI-UHFFFAOYSA-N
InChI
InChI=1S/C8H7NO5/c1-14-8(11)5-3-2-4-6(7(5)10)9(12)13/h2-4,10H,1H3
Names and Synonyms
- Benzoic Acid, 2-Hydroxy-3-Nitro-, Methyl Ester Synonym
- Benzoic acid, 2-hydroxy-3-nitro-, methyl ester Synonym
- Salicylic acid, 3-nitro-, methyl ester Synonym
- Methyl 3-nitrosalicylate Synonym
- 2-(Methoxycarbonyl)-6-nitrophenol Synonym
- 3-Nitrosalicylic acid methyl ester Synonym
- Methyl 2-hydroxy-3-nitrobenzoate Synonym
- 2-Hydroxy-3-nitrobenzoic acid methyl ester Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 197.15 g/mol | CAS Common Chemistry |
| 197.14599999999996 g/mol | RDKit | |
| 197.146 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 |
| 84.83 Ų | chempirical lib | |
| LogP | 1.0869999999999997 | RDKit |
| 1.087 | RDKit | |
| Molar Refractivity | 46.10070000000002 cm³/mol | RDKit |
| Formal Charge | 0 | RDKit |
| Ring Count | 1 | 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...
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200 ppm
180
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| 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 = 197.15 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H7NO5.
