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Molecule
Phenol, 2-Amino-4-Nitro-, Sodium Salt (1:1)
CAS: 61702-43-0 · C6H6N2NaO3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 61702-43-0
- Molecular Formula
- C6H6N2NaO3
- Molecular Mass
- 177.12 g/mol
Identifiers
CAS Registry Number
61702-43-0
SMILES
Nc1cc([N+](=O)[O-])ccc1O.[Na]
InChI Key
BRFXNNKOCOUTSF-UHFFFAOYSA-N
InChI
InChI=1S/C6H6N2O3.Na/c7-5-3-4(8(10)11)1-2-6(5)9;/h1-3,9H,7H2;
Names and Synonyms
- Phenol, 2-Amino-4-Nitro-, Sodium Salt (1:1) Synonym
- Phenol, 2-amino-4-nitro-, sodium salt (1:1) Synonym
- Phenol, 2-amino-4-nitro-, monosodium salt Synonym
- Phenol, 2-amino-4-nitro-, sodium deriv. Synonym
- 2-Amino-4-nitrophenol sodium salt Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 177.12 g/mol | CAS Common Chemistry |
| 177.115 g/mol | RDKit | |
| 178.123 g/mol | chempirical lib | |
| 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 |
| 84.55 Ų | chempirical lib | |
| LogP | 0.5018 | RDKit |
| Molar Refractivity | 44.92760000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 177.027611332 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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120
100
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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 = 177.12 g/mol. Edit any field — others recompute live.
