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Molecule
2,6-Dimethyl-4-Nitrosophenol
CAS: 13331-93-6 · C8H9NO2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 13331-93-6
- Molecular Formula
- C8H9NO2
- Molecular Mass
- 151.17 g/mol
Identifiers
CAS Registry Number
13331-93-6
SMILES
Cc1cc(N=O)cc(C)c1O
InChI Key
JLGGFXVVFUIJBA-UHFFFAOYSA-N
InChI
InChI=1S/C8H9NO2/c1-5-3-7(9-11)4-6(2)8(5)10/h3-4,10H,1-2H3
Names and Synonyms
- 2,6-Dimethyl-4-Nitrosophenol Synonym
- Phenol, 2,6-dimethyl-4-nitroso- Synonym
- 2,6-Xylenol, 4-nitroso- Synonym
- 2,6-Dimethyl-4-nitrosophenol Synonym
- 2,6-Dimethyl-p-nitrosophenol Synonym
- 4-Nitroso-2,6-xylenol Synonym
- NSC 677516 Synonym
- NSC 73813 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 151.17 g/mol | CAS Common Chemistry |
| 151.165 g/mol | RDKit | |
| Canonical SMILES | O=NC=1C=C(C(O)=C(C1)C)C | CAS Common Chemistry |
| InChI | InChI=1S/C8H9NO2/c1-5-3-7(9-11)4-6(2)8(5)10/h3-4,10H,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=JLGGFXVVFUIJBA-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 170-171 °C | CAS Common Chemistry |
| Name | 2,6-Dimethyl-4-nitrosophenol | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 49.66 Ų | RDKit |
| LogP | 2.406940000000001 | RDKit |
| 2.4069 | RDKit | |
| Molar Refractivity | 43.03580000000002 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.25 | RDKit |
| Exact Mass | 151.063328528 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
7
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5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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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.
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MW = 151.17 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H9NO2.
