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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
Names and Synonyms:
1-Nitronaphthalene
Naphthalene, 1-nitro-
1-Nitronaphthalene
α-Nitronaphthalene
Nitrol (pesticide)
Nitrol
NSC 9584
1-Nitronaphthaline
Identifiers:
SMILES:
O=[N+]([O-])c1cccc2ccccc12
InChI:
InChI=1S/C10H7NO2/c12-11(13)10-7-3-5-8-4-1-2-6-9(8)10/h1-7H
Key Properties
Boiling Point
304 °C
CAS Common Chemistry
Melting Point
61 °C
CAS Common Chemistry
Density
1.33 g/cm³
CAS Common Chemistry
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 | 173.17 g/mol | CAS Common Chemistry |
| 173.171 g/mol | RDKit | |
| 173.047678464 g/mol | RDKit | |
| Density | 1.33 g/cm³ | CAS Common Chemistry |
| 1.332 g/cm3 @ Temp: 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 |
| Molar Refractivity | 50.60240000000002 | RDKit |
