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Molecule
4-Nitro-1-Naphthol
CAS: 605-62-9 · C10H7NO3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 605-62-9
- Molecular Formula
- C10H7NO3
- Molecular Mass
- 189.17 g/mol
Identifiers
CAS Registry Number
605-62-9
SMILES
O=[N+]([O-])c1ccc(O)c2ccccc12
InChI Key
AUIRNGLMBHIITH-UHFFFAOYSA-N
InChI
InChI=1S/C10H7NO3/c12-10-6-5-9(11(13)14)7-3-1-2-4-8(7)10/h1-6,12H
Names and Synonyms
- 4-Nitro-1-Naphthol Synonym
- 1-Naphthalenol, 4-nitro- Synonym
- 1-Naphthol, 4-nitro- Synonym
- 4-Nitro-1-naphthalenol Synonym
- 1-Hydroxy-4-nitronaphthalene Synonym
- 4-Nitro-α-naphthol Synonym
- 4-Nitro-1-naphthol Synonym
- 4-Nitro-1-hydroxynaphthalene Synonym
- NSC 400336 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 189.17 g/mol | CAS Common Chemistry |
| Canonical SMILES | O=N(=O)C1=CC=C(O)C=2C=CC=CC21 | CAS Common Chemistry |
| InChI | InChI=1S/C10H7NO3/c12-10-6-5-9(11(13)14)7-3-1-2-4-8(7)10/h1-6,12H | CAS Common Chemistry |
| InChI Key | InChIKey=AUIRNGLMBHIITH-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 150-151 °C | CAS Common Chemistry |
| Name | 4-Nitro-1-naphthol | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 63.370000000000005 Ų | RDKit |
| 63.37 Ų | RDKit | |
| 58.53 Ų | chempirical lib | |
| LogP | 2.4536 | RDKit |
| Molar Refractivity | 52.267200000000024 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 189.042593084 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
7
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5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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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 = 189.17 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C10H7NO3.
