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Sodium M-Nitrobenzoate
CAS: 827-95-2 | C7H5NNaO4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
827-95-2
Molecular Formula:
C7H5NNaO4
Molecular Mass:
190.11 g/mol
Names and Synonyms:
Sodium M-Nitrobenzoate
Benzoic acid, 3-nitro-, sodium salt (1:1)
Benzoic acid, m-nitro-, sodium salt
Benzoic acid, 3-nitro-, sodium salt
Sodium m-nitrobenzoate
Sodium 3-nitrobenzoate
Identifiers:
SMILES:
O=C(O)c1cccc([N+](=O)[O-])c1.[Na]
InChI:
InChI=1S/C7H5NO4.Na/c9-7(10)5-2-1-3-6(4-5)8(11)12;/h1-4H,(H,9,10);
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 | 190.11 g/mol | CAS Common Chemistry |
| 190.10999999999999 g/mol | RDKit | |
| 190.01162692 g/mol | RDKit | |
| Canonical SMILES | [Na].O=C(O)C1=CC=CC(=C1)N(=O)=O | CAS Common Chemistry |
| InChI | InChI=1S/C7H5NO4.Na/c9-7(10)5-2-1-3-6(4-5)8(11)12;/h1-4H,(H,9,10); | CAS Common Chemistry |
| InChI Key | InChIKey=NAYNAVYGCVWYIT-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Sodium m-nitrobenzoate | CAS Common Chemistry |
| Heavy Atom Count | 13 | 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 | 0.9121999999999999 | RDKit |
| Molar Refractivity | 45.80970000000001 | RDKit |
