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2,6-Dinitro-P-Cresol
CAS: 609-93-8 | C7H6N2O5
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
609-93-8
Molecular Formula:
C7H6N2O5
Molecular Mass:
198.13 g/mol
Names and Synonyms:
2,6-Dinitro-P-Cresol
Phenol, 4-methyl-2,6-dinitro-
p-Cresol, 2,6-dinitro-
4-Methyl-2,6-dinitrophenol
2,6-Dinitro-4-methylphenol
2,6-Dinitro-p-cresol
3,5-Dinitro-4-hydroxytoluene
2,6-Dinitro-4-cresol
NSC 33870
I 95
Identifiers:
SMILES:
Cc1cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c1
InChI:
InChI=1S/C7H6N2O5/c1-4-2-5(8(11)12)7(10)6(3-4)9(13)14/h2-3,10H,1H3
Key Properties
Melting Point
85 °C
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 | 198.13 g/mol | CAS Common Chemistry |
| 198.134 g/mol | RDKit | |
| 198.027671292 g/mol | RDKit | |
| Canonical SMILES | O=N(=O)C1=CC(=CC(=C1O)N(=O)=O)C | CAS Common Chemistry |
| InChI | InChI=1S/C7H6N2O5/c1-4-2-5(8(11)12)7(10)6(3-4)9(13)14/h2-3,10H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=HOYRZHJJAHRMLL-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 85 °C | CAS Common Chemistry |
| Name | 2,6-Dinitro-p-cresol | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 106.51000000000002 Ų | RDKit |
| LogP | 1.5170199999999998 | RDKit |
| Molar Refractivity | 46.152600000000014 | RDKit |
