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Molecule
Methyl 4-Hydroxy-3-Nitrobenzoate
CAS: 99-42-3 · C8H7NO5
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 99-42-3
- Molecular Formula
- C8H7NO5
- Molecular Mass
- 197.15 g/mol
Identifiers
CAS Registry Number
99-42-3
SMILES
COC(=O)c1ccc(O)c([N+](=O)[O-])c1
InChI Key
GNCWCTBHZCBXGL-UHFFFAOYSA-N
InChI
InChI=1S/C8H7NO5/c1-14-8(11)5-2-3-7(10)6(4-5)9(12)13/h2-4,10H,1H3
Names and Synonyms
- Methyl 4-Hydroxy-3-Nitrobenzoate Common Name
- Benzoic acid, 4-hydroxy-3-nitro-, methyl ester Synonym
- 4-Hydroxy-3-nitrobenzoic acid methyl ester Synonym
- Methyl 4-hydroxy-3-nitrobenzoate Synonym
- 4-(Methoxycarbonyl)-2-nitrophenol Synonym
- Methyl 3-nitro-4-hydroxybenzoate Synonym
- NSC 28667 Synonym
- 3-Nitro-4-hydroxybenzoic acid methyl ester 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(OC)C1=CC=C(O)C(=C1)N(=O)=O | CAS Common Chemistry |
| InChI | InChI=1S/C8H7NO5/c1-14-8(11)5-2-3-7(10)6(4-5)9(12)13/h2-4,10H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=GNCWCTBHZCBXGL-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 75-76 °C | CAS Common Chemistry |
| Name | Methyl 4-hydroxy-3-nitrobenzoate | 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 |
| 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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