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Molecule
Sodium M-Nitrobenzoate
CAS: 827-95-2 · C7H5NNaO4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 827-95-2
- Molecular Formula
- C7H5NNaO4
- Molecular Mass
- 190.11 g/mol
Identifiers
CAS Registry Number
827-95-2
SMILES
O=C(O)c1cccc([N+](=O)[O-])c1.[Na]
InChI Key
NAYNAVYGCVWYIT-UHFFFAOYSA-N
InChI
InChI=1S/C7H5NO4.Na/c9-7(10)5-2-1-3-6(4-5)8(11)12;/h1-4H,(H,9,10);
Names and Synonyms
- Sodium M-Nitrobenzoate Synonym
- Benzoic acid, 3-nitro-, sodium salt (1:1) Synonym
- Benzoic acid, m-nitro-, sodium salt Synonym
- Benzoic acid, 3-nitro-, sodium salt Synonym
- Sodium m-nitrobenzoate Synonym
- Sodium 3-nitrobenzoate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 190.11 g/mol | CAS Common Chemistry |
| 190.10999999999999 g/mol | RDKit | |
| 191.118 g/mol | chempirical lib | |
| 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 |
| 75.6 Ų | chempirical lib | |
| LogP | 0.9121999999999999 | RDKit |
| 0.9122 | RDKit | |
| Molar Refractivity | 45.80970000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 190.01162692 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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5
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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 = 190.11 g/mol. Edit any field — others recompute live.
