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2-Methyl-1-Nitronaphthalene
CAS: 881-03-8 | C11H9NO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
881-03-8
Molecular Formula:
C11H9NO2
Molecular Mass:
187.20 g/mol
Names and Synonyms:
2-Methyl-1-Nitronaphthalene
Naphthalene, 2-methyl-1-nitro-
2-Methyl-1-nitronaphthalene
1-Nitro-2-methylnaphthalene
NSC 7516
Identifiers:
SMILES:
Cc1ccc2ccccc2c1[N+](=O)[O-]
InChI:
InChI=1S/C11H9NO2/c1-8-6-7-9-4-2-3-5-10(9)11(8)12(13)14/h2-7H,1H3
Key Properties
Boiling Point
185-186 °C
CAS Common Chemistry
Melting Point
81.5 °C
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 | 187.20 g/mol | CAS Common Chemistry |
| 187.19799999999998 g/mol | RDKit | |
| 187.063328528 g/mol | RDKit | |
| Boiling Point | 185-186 °C | CAS Common Chemistry |
| Canonical SMILES | O=N(=O)C=1C=2C=CC=CC2C=CC1C | CAS Common Chemistry |
| InChI | InChI=1S/C11H9NO2/c1-8-6-7-9-4-2-3-5-10(9)11(8)12(13)14/h2-7H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=IZNWACYOILBFEG-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 81.5 °C | CAS Common Chemistry |
| Name | 2-Methyl-1-nitronaphthalene | CAS Common Chemistry |
| Heavy Atom Count | 14 | 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 | 3.056420000000002 | RDKit |
| Molar Refractivity | 55.33940000000001 | RDKit |
