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4-Nitrosophenol
CAS: 104-91-6 | C6H5NO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
104-91-6
Molecular Formula:
C6H5NO2
Molecular Weight:
123.11099999999996 g/mol
Names and Synonyms:
4-Nitrosophenol
NSC 3124
Nitrosophenol
p-Nitrosophenol
4-Nitrosophenol
Phenol, p-nitroso-
Phenol, 4-nitroso-
Identifiers:
SMILES:
O=Nc1ccc(O)cc1
InChI:
InChI=1S/C6H5NO2/c8-6-3-1-5(7-9)2-4-6/h1-4,8H
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
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 123.11099999999996 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 123.0320284 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 9 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 3 count | RDKit |
| Hydrogen Bond Donors | 1 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 | 49.66 Ų | RDKit |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | 1.7900999999999998 | RDKit |
| molecular_mass | 123.11 g/mol | Legacy Database |
| cas-canonical-smile | O=NC1=CC=C(O)C=C1 None | Legacy Database |
| cas-inchi | InChI=1S/C6H5NO2/c8-6-3-1-5(7-9)2-4-6/h1-4,8H None | Legacy Database |
| cas-inchi-key | InChIKey=JSTCPNFNKICNNO-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 144 °C (decomp) None | Legacy Database |
| cas-name | 4-Nitrosophenol None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 33.561800000000005 | RDKit |
