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2,6-Dimethyl-4-Nitrophenol
CAS: 2423-71-4 | C8H9NO3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
2423-71-4
Molecular Formula:
C8H9NO3
Molecular Mass:
167.16 g/mol
Names and Synonyms:
2,6-Dimethyl-4-Nitrophenol
2,6-Xylenol, 4-nitro-
Phenol, 2,6-dimethyl-4-nitro-
2,6-Dimethyl-4-nitrophenol
4-Nitro-2,6-dimethylphenol
4-Nitro-2,6-xylenol
NSC 2990
Identifiers:
SMILES:
Cc1cc([N+](=O)[O-])cc(C)c1O
InChI:
InChI=1S/C8H9NO3/c1-5-3-7(9(11)12)4-6(2)8(5)10/h3-4,10H,1-2H3
Key Properties
Melting Point
168 °C (decomp)
CAS Common Chemistry
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
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 167.16 g/mol | CAS Common Chemistry |
| 167.164 g/mol | RDKit | |
| 167.058243148 g/mol | RDKit | |
| Canonical SMILES | O=N(=O)C=1C=C(C(O)=C(C1)C)C | CAS Common Chemistry |
| InChI | InChI=1S/C8H9NO3/c1-5-3-7(9(11)12)4-6(2)8(5)10/h3-4,10H,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=FNORUNUDZNWQFF-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 168 °C (decomp) | CAS Common Chemistry |
| Name | 2,6-Dimethyl-4-nitrophenol | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 63.370000000000005 Ų | RDKit |
| LogP | 1.91724 | RDKit |
| Molar Refractivity | 44.23520000000002 | RDKit |
