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Molecule
3-Nitrobenzoic Acid
CAS: 121-92-6 · C7H5NO4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 121-92-6
- Molecular Formula
- C7H5NO4
- Molecular Mass
- 167.12 g/mol
Identifiers
CAS Registry Number
121-92-6
SMILES
O=C(O)c1cccc([N+](=O)[O-])c1
InChI Key
AFPHTEQTJZKQAQ-UHFFFAOYSA-N
InChI
InChI=1S/C7H5NO4/c9-7(10)5-2-1-3-6(4-5)8(11)12/h1-4H,(H,9,10)
Names and Synonyms
- 3-Nitrobenzoic Acid Synonym
- Benzoic acid, 3-nitro- Synonym
- Benzoic acid, m-nitro- Synonym
- 3-Nitrobenzoic acid Synonym
- m-Nitrobenzoic acid Synonym
- m-Nitrobenzenecarboxylic acid Synonym
- m-Carboxynitrobenzene Synonym
- m-Nitrobenzoic acid Synonym
- NSC 9801 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 167.12 g/mol | CAS Common Chemistry |
| 167.11999999999998 g/mol | RDKit | |
| Density | 1.49 g/cm³ | CAS Common Chemistry |
| 1.494 g/cm3 | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/3-Nitrobenzoic_acid | CAS Common Chemistry |
| Canonical SMILES | O=C(O)C1=CC=CC(=C1)N(=O)=O | CAS Common Chemistry |
| InChI | InChI=1S/C7H5NO4/c9-7(10)5-2-1-3-6(4-5)8(11)12/h1-4H,(H,9,10) | CAS Common Chemistry |
| InChI Key | InChIKey=AFPHTEQTJZKQAQ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 142 °C | CAS Common Chemistry |
| Name | 3-Nitrobenzoic acid | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 80.44 Ų | RDKit |
| 75.6 Ų | chempirical lib | |
| LogP | 1.293 | RDKit |
| Molar Refractivity | 40.05570000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 167.02185764 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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140
120
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40
20
0 ppm
| 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 = 167.12 g/mol; density = 1.490 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H5NO4.
