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Phenol, 2-Amino-4-Nitro-, Sodium Salt (1:1)
CAS: 61702-43-0 | C6H6N2NaO3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
61702-43-0
Molecular Formula:
C6H6N2NaO3
Molecular Mass:
177.12 g/mol
Names and Synonyms:
Phenol, 2-Amino-4-Nitro-, Sodium Salt (1:1)
Phenol, 2-amino-4-nitro-, sodium salt (1:1)
Phenol, 2-amino-4-nitro-, monosodium salt
Phenol, 2-amino-4-nitro-, sodium deriv.
2-Amino-4-nitrophenol sodium salt
Identifiers:
SMILES:
Nc1cc([N+](=O)[O-])ccc1O.[Na]
InChI:
InChI=1S/C6H6N2O3.Na/c7-5-3-4(8(10)11)1-2-6(5)9;/h1-3,9H,7H2;
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 | 177.12 g/mol | CAS Common Chemistry |
| 177.115 g/mol | RDKit | |
| 177.027611332 g/mol | RDKit | |
| Canonical SMILES | [Na].O=N(=O)C1=CC=C(O)C(N)=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C6H6N2O3.Na/c7-5-3-4(8(10)11)1-2-6(5)9;/h1-3,9H,7H2; | CAS Common Chemistry |
| InChI Key | InChIKey=BRFXNNKOCOUTSF-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Phenol, 2-amino-4-nitro-, sodium salt (1:1) | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 89.39 Ų | RDKit |
| LogP | 0.5018 | RDKit |
| Molar Refractivity | 44.92760000000001 | RDKit |
