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2-Methyl-4-Nitrosophenol
CAS: 6971-38-6 | C7H7NO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
6971-38-6
Molecular Formula:
C7H7NO2
Molecular Weight:
137.138 g/mol
Names and Synonyms:
2-Methyl-4-Nitrosophenol
NSC 677555
NSC 66508
p-Nitroso-o-cresol
2-Methyl-4-nitrosophenol
o-Cresol, 4-nitroso-
Phenol, 2-methyl-4-nitroso-
Identifiers:
SMILES:
Cc1cc(N=O)ccc1O
InChI:
InChI=1S/C7H7NO2/c1-5-4-6(8-10)2-3-7(5)9/h2-4,9H,1H3
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
Physical Properties
| Property | Value | Source |
|---|---|---|
| molecular_mass | 137.14 g/mol | Legacy Database |
| cas-canonical-smile | O=NC1=CC=C(O)C(=C1)C None | Legacy Database |
| LogP | 2.09852 | RDKit |
| cas-inchi | InChI=1S/C7H7NO2/c1-5-4-6(8-10)2-3-7(5)9/h2-4,9H,1H3 None | Legacy Database |
| cas-inchi-key | InChIKey=PMTVEXBJLIRTEJ-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 133-134 °C None | Legacy Database |
| cas-name | 2-Methyl-4-nitrosophenol None | Legacy Database |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 137.138 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 137.047678464 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 10 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 |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 38.298800000000014 | RDKit |
