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Molecule
2,4-Dimethyl-6-Nitrophenol
CAS: 14452-34-7 · C8H9NO3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 14452-34-7
- Molecular Formula
- C8H9NO3
- Molecular Mass
- 167.16 g/mol
Identifiers
CAS Registry Number
14452-34-7
SMILES
Cc1cc(C)c(O)c([N+](=O)[O-])c1
InChI Key
KJRCHILWKQLEBC-UHFFFAOYSA-N
InChI
InChI=1S/C8H9NO3/c1-5-3-6(2)8(10)7(4-5)9(11)12/h3-4,10H,1-2H3
Names and Synonyms
- 2,4-Dimethyl-6-Nitrophenol Synonym
- Phenol, 2,4-dimethyl-6-nitro- Synonym
- 2,4-Xylenol, 6-nitro- Synonym
- 2,4-Dimethyl-6-nitrophenol Synonym
- 2-Nitro-4,6-dimethylphenol Synonym
- 4,6-Dimethyl-2-nitrophenol Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 167.16 g/mol | CAS Common Chemistry |
| 167.164 g/mol | RDKit | |
| Canonical SMILES | O=N(=O)C1=CC(=CC(=C1O)C)C | CAS Common Chemistry |
| InChI | InChI=1S/C8H9NO3/c1-5-3-6(2)8(10)7(4-5)9(11)12/h3-4,10H,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=KJRCHILWKQLEBC-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 72 °C | CAS Common Chemistry |
| Name | 2,4-Dimethyl-6-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 |
| 63.37 Ų | RDKit | |
| 58.53 Ų | chempirical lib | |
| LogP | 1.9172399999999998 | RDKit |
| 1.9172 | RDKit | |
| Molar Refractivity | 44.23520000000002 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.25 | RDKit |
| Exact Mass | 167.058243148 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
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MW = 167.16 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H9NO3.
