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Molecule
5-Nitrosalicylic Acid
CAS: 96-97-9 · C7H5NO5
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 96-97-9
- Molecular Formula
- C7H5NO5
- Molecular Mass
- 183.12 g/mol
Identifiers
CAS Registry Number
96-97-9
SMILES
O=C(O)c1cc([N+](=O)[O-])ccc1O
InChI Key
PPDRLQLKHRZIJC-UHFFFAOYSA-N
InChI
InChI=1S/C7H5NO5/c9-6-2-1-4(8(12)13)3-5(6)7(10)11/h1-3,9H,(H,10,11)
Names and Synonyms
- 5-Nitrosalicylic Acid Systematic Name
- Benzoic acid, 2-hydroxy-5-nitro- Synonym
- Salicylic acid, 5-nitro- Synonym
- 2-Hydroxy-5-nitrobenzoic acid Synonym
- Anilotic acid Synonym
- 5-Nitro-2-hydroxybenzoic acid Synonym
- 5-Nitrosalicylic acid Synonym
- NSC 175998 Synonym
- NSC 183 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 183.12 g/mol | CAS Common Chemistry |
| 183.119 g/mol | RDKit | |
| Density | 1.65 g/cm³ | CAS Common Chemistry |
| 1.654 g/cm3 @ 13.5 °C | CAS Common Chemistry | |
| Canonical SMILES | O=C(O)C1=CC(=CC=C1O)N(=O)=O | CAS Common Chemistry |
| InChI | InChI=1S/C7H5NO5/c9-6-2-1-4(8(12)13)3-5(6)7(10)11/h1-3,9H,(H,10,11) | CAS Common Chemistry |
| InChI Key | InChIKey=PPDRLQLKHRZIJC-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 229.5 °C | CAS Common Chemistry |
| Name | 5-Nitrosalicylic acid | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 100.67 Ų | RDKit |
| 95.83 Ų | chempirical lib | |
| LogP | 0.9985999999999999 | RDKit |
| 0.9986 | RDKit | |
| Molar Refractivity | 41.72050000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 183.01677226 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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200 ppm
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| 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 = 183.12 g/mol; density = 1.650 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H5NO5.
