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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
Names and Synonyms:
3-Nitrobenzoic Acid
Benzoic acid, 3-nitro-
Benzoic acid, m-nitro-
3-Nitrobenzoic acid
m-Nitrobenzoic acid
m-Nitrobenzenecarboxylic acid
m-Carboxynitrobenzene
m-Nitrobenzoic acid
NSC 9801
Identifiers:
SMILES:
O=C(O)c1cccc([N+](=O)[O-])c1
InChI:
InChI=1S/C7H5NO4/c9-7(10)5-2-1-3-6(4-5)8(11)12/h1-4H,(H,9,10)
Key Properties
Melting Point
142 °C
CAS Common Chemistry
Density
1.49 g/cm³
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 | 167.12 g/mol | CAS Common Chemistry |
| 167.11999999999998 g/mol | RDKit | |
| 167.02185764 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 |
| LogP | 1.293 | RDKit |
| Molar Refractivity | 40.05570000000001 | RDKit |
