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Dillex
CAS: 534-52-1 | C7H6N2O5
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
534-52-1
Molecular Formula:
C7H6N2O5
Molecular Weight:
198.134 g/mol
Names and Synonyms:
Dillex
Synonym
2-Methyl-4,6-Dinitrophenol
Synonym
Phenol, 2-methyl-4,6-dinitro-
Synonym
o-Cresol, 4,6-dinitro-
Synonym
2-Methyl-4,6-dinitrophenol
Synonym
Dekrysil
Synonym
Detal
Synonym
4,6-Dinitro-o-cresol
Synonym
3,5-Dinitro-2-hydroxytoluene
Synonym
Dinitrol
Synonym
2,4-Dinitro-6-methylphenol
Synonym
Ditrosol
Synonym
DNOC
Synonym
Effusan
Synonym
Effusan 3436
Synonym
Hedolite
Synonym
K III
Synonym
K IV
Synonym
Elgetol 30
Synonym
Lipan
Synonym
Prokarbol
Synonym
Sandolin A
Synonym
Sinox
Synonym
Dinoc
Synonym
Hedolit
Synonym
Selinon
Synonym
Elgetol
Synonym
Winterwash
Synonym
Rafex 35
Synonym
Rafex
Synonym
6-Methyl-2,4-dinitrophenol
Synonym
Krezotol 50
Synonym
Sandolin
Synonym
Dinitrocresol
Synonym
Dinurania
Synonym
Extrar
Synonym
Flavin-Sandoz
Synonym
Dinitro-o-cresol
Synonym
Neudorff DN 50
Synonym
Raphatox
Synonym
Arborol
Synonym
Degrassan
Synonym
Elipol
Synonym
Nitrofan
Synonym
Dinitro
Synonym
Dinitrodendtroxal
Synonym
Kreozan
Synonym
4,6-Dinitro-2-methylphenol
Synonym
NSC 2082
Synonym
Identifiers:
SMILES:
Cc1cc([N+](=O)[O-])cc([N+](=O)[O-])c1O
InChI:
InChI=1S/C7H6N2O5/c1-4-2-5(8(11)12)3-6(7(4)10)9(13)14/h2-3,10H,1H3
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
Physical Properties
| Property | Value | Source |
|---|---|---|
| molecular_mass | 198.13 g/mol | Legacy Database |
| density | 1.58 g/cm³ | Legacy Database |
| cas-boiling-point | 220 °C None | Legacy Database |
| cas-canonical-smile | O=N(=O)C=1C=C(C(O)=C(C1)C)N(=O)=O None | Legacy Database |
| cas-density | 1.58 g/cm3 @ Temp: 20 °C None | Legacy Database |
| cas-inchi | InChI=1S/C7H6N2O5/c1-4-2-5(8(11)12)3-6(7(4)10)9(13)14/h2-3,10H,1H3 None | Legacy Database |
| cas-inchi-key | InChIKey=ZXVONLUNISGICL-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 86.5 °C None | Legacy Database |
| cas-name | 2-Methyl-4,6-dinitrophenol None | Legacy Database |
| LogP | 1.5170199999999998 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 198.134 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 198.027671292 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 14 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 5 count | RDKit |
| Hydrogen Bond Donors | 1 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 2 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 1 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 106.51 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 46.15260000000002 | RDKit |