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Nitrosobenzene
CAS: 586-96-9 | C6H5NO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
586-96-9
Molecular Formula:
C6H5NO
Molecular Weight:
107.11199999999997 g/mol
Names and Synonyms:
Nitrosobenzene
NSC 66479
Nitrosobenzene
Benzene, nitroso-
Identifiers:
SMILES:
O=Nc1ccccc1
InChI:
InChI=1S/C6H5NO/c8-7-6-4-2-1-3-5-6/h1-5H
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 |
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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
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 107.11199999999997 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 107.03711378 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 8 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 2 count | RDKit |
| Hydrogen Bond Donors | 0 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 1 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 1 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 29.43 Ų | RDKit |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | 2.0845 | RDKit |
| molecular_mass | 107.11 g/mol | Legacy Database |
| wikipedia_url | https://en.wikipedia.org/wiki/Nitrosobenzene None | Legacy Database |
| cas-boiling-point | 58 °C None | Legacy Database |
| cas-canonical-smile | O=NC=1C=CC=CC1 None | Legacy Database |
| cas-inchi | InChI=1S/C6H5NO/c8-7-6-4-2-1-3-5-6/h1-5H None | Legacy Database |
| cas-inchi-key | InChIKey=NLRKCXQQSUWLCH-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 68.5 °C None | Legacy Database |
| cas-name | Nitrosobenzene None | Legacy Database |
| wikipedia-name | Nitrosobenzene None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 31.897 | RDKit |
