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Molecule
2-Nitrosotoluene
CAS: 611-23-4 · C7H7NO
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 611-23-4
- Molecular Formula
- C7H7NO
- Molecular Mass
- 121.14 g/mol
Identifiers
CAS Registry Number
611-23-4
SMILES
Cc1ccccc1N=O
InChI Key
TWLBRQVYXPMCFK-UHFFFAOYSA-N
InChI
InChI=1S/C7H7NO/c1-6-4-2-3-5-7(6)8-9/h2-5H,1H3
Names and Synonyms
- 2-Nitrosotoluene Systematic Name
- Benzene, 1-methyl-2-nitroso- Synonym
- Toluene, o-nitroso- Synonym
- 1-Methyl-2-nitrosobenzene Synonym
- 2-Nitrosotoluene Synonym
- o-Nitrosotoluene Synonym
- o-Methylnitrosobenzene Synonym
- 2-Methyl-1-nitrosobenzene Synonym
- 2-Methylnitrosobenzene Synonym
- NSC 66507 Synonym
- NSC 677512 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 121.14 g/mol | CAS Common Chemistry |
| 121.139 g/mol | RDKit | |
| Canonical SMILES | O=NC=1C=CC=CC1C | CAS Common Chemistry |
| InChI | InChI=1S/C7H7NO/c1-6-4-2-3-5-7(6)8-9/h2-5H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=TWLBRQVYXPMCFK-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 72 °C | CAS Common Chemistry |
| Name | 2-Nitrosotoluene | CAS Common Chemistry |
| Heavy Atom Count | 9 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 29.43 Ų | RDKit |
| LogP | 2.392920000000001 | RDKit |
| 2.3929 | RDKit | |
| Molar Refractivity | 36.63400000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1429 | RDKit |
| 0.14 | chempirical lib | |
| Exact Mass | 121.052763844 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
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MW = 121.14 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H7NO.
