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Molecule
1-Nitronaphthalene
CAS: 86-57-7 · C10H7NO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 86-57-7
- Molecular Formula
- C10H7NO2
- Molecular Mass
- 173.17 g/mol
Identifiers
CAS Registry Number
86-57-7
SMILES
O=[N+]([O-])c1cccc2ccccc12
InChI Key
RJKGJBPXVHTNJL-UHFFFAOYSA-N
InChI
InChI=1S/C10H7NO2/c12-11(13)10-7-3-5-8-4-1-2-6-9(8)10/h1-7H
Names and Synonyms
- 1-Nitronaphthalene Systematic Name
- Naphthalene, 1-nitro- Synonym
- 1-Nitronaphthalene Synonym
- α-Nitronaphthalene Synonym
- Nitrol (pesticide) Synonym
- Nitrol Synonym
- NSC 9584 Synonym
- 1-Nitronaphthaline Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 173.17 g/mol | CAS Common Chemistry |
| 173.171 g/mol | RDKit | |
| Density | 1.33 g/cm³ | CAS Common Chemistry |
| 1.332 g/cm3 @ 20 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/1-Nitronaphthalene | CAS Common Chemistry |
| Boiling Point | 304 °C | CAS Common Chemistry |
| Canonical SMILES | O=N(=O)C1=CC=CC=2C=CC=CC21 | CAS Common Chemistry |
| InChI | InChI=1S/C10H7NO2/c12-11(13)10-7-3-5-8-4-1-2-6-9(8)10/h1-7H | CAS Common Chemistry |
| InChI Key | InChIKey=RJKGJBPXVHTNJL-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 61 °C | CAS Common Chemistry |
| Name | 1-Nitronaphthalene | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 43.14 Ų | RDKit |
| LogP | 2.748000000000001 | RDKit |
| 2.748 | RDKit | |
| Molar Refractivity | 50.60240000000002 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 173.047678464 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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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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Quick conversion
MW = 173.17 g/mol; density = 1.330 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C10H7NO2.
