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2,6-Dimethyl-4-Nitrosophenol
CAS: 13331-93-6 | C8H9NO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
13331-93-6
Molecular Formula:
C8H9NO2
Molecular Weight:
151.165 g/mol
Names and Synonyms:
2,6-Dimethyl-4-Nitrosophenol
Phenol, 2,6-dimethyl-4-nitroso-
2,6-Xylenol, 4-nitroso-
2,6-Dimethyl-4-nitrosophenol
2,6-Dimethyl-p-nitrosophenol
4-Nitroso-2,6-xylenol
NSC 677516
NSC 73813
Identifiers:
SMILES:
Cc1cc(N=O)cc(C)c1O
InChI:
InChI=1S/C8H9NO2/c1-5-3-7(9-11)4-6(2)8(5)10/h3-4,10H,1-2H3
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
| Category | Property | Value | Source |
|---|---|---|---|
| Physical Properties | cas-name | 2,6-Dimethyl-4-nitrosophenol | Legacy Database |
| molecular_mass | 151.17 g/mol | Legacy Database | |
| cas-canonical-smile | O=NC=1C=C(C(O)=C(C1)C)C | Legacy Database | |
| cas-inchi | InChI=1S/C8H9NO2/c1-5-3-7(9-11)4-6(2)8(5)10/h3-4,10H,1-2H3 | Legacy Database | |
| cas-inchi-key | InChIKey=JLGGFXVVFUIJBA-UHFFFAOYSA-N | Legacy Database | |
| cas-melting-point | 170-171 °C | Legacy Database | |
| LogP | 2.406940000000001 | RDKit | |
| Molecular | Molecular Weight | 151.165 g/mol | RDKit |
| Exact | Exact Molecular Weight | 151.063328528 g/mol | RDKit |
| Heavy | Heavy Atom Count | 11 count | RDKit |
| Hydrogen | Hydrogen Bond Acceptors | 3 count | RDKit |
| Hydrogen Bond Donors | 1 count | RDKit | |
| Rotatable | Rotatable Bonds | 1 count | RDKit |
| Aromatic | Aromatic Ring Count | 1 count | RDKit |
| Topological | Topological Polar Surface Area | 49.66 Ų | RDKit |
| Molar | Molar Refractivity | 43.03580000000002 | RDKit |
