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2-Methyl-4,6-Dinitrophenol
CAS: 534-52-1 | C7H6N2O5
2D Structure
3D Structure
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Basic Information
CAS Registry Number:
534-52-1
Molecular Formula:
C7H6N2O5
Molecular Mass:
198.13 g/mol
Names and Synonyms:
2-Methyl-4,6-Dinitrophenol
Phenol, 2-methyl-4,6-dinitro-
o-Cresol, 4,6-dinitro-
2-Methyl-4,6-dinitrophenol
Dekrysil
Detal
4,6-Dinitro-o-cresol
3,5-Dinitro-2-hydroxytoluene
Dinitrol
2,4-Dinitro-6-methylphenol
Ditrosol
DNOC
Effusan
Effusan 3436
Hedolite
K III
K IV
Elgetol 30
Lipan
Prokarbol
Sandolin A
Sinox
Dinoc
Hedolit
Selinon
Elgetol
Winterwash
Rafex 35
Rafex
6-Methyl-2,4-dinitrophenol
Krezotol 50
Sandolin
Dinitrocresol
Dillex
Dinurania
Extrar
Flavin-Sandoz
Dinitro-o-cresol
Neudorff DN 50
Raphatox
Arborol
Degrassan
Elipol
Nitrofan
Dinitro
Dinitrodendtroxal
Kreozan
4,6-Dinitro-2-methylphenol
NSC 2082
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
Key Properties
Boiling Point
220 °C
CAS Common Chemistry
Melting Point
86.5 °C
CAS Common Chemistry
Density
1.58 g/cm³
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 | |
| Density | 1.58 g/cm³ | CAS Common Chemistry |
| 1.58 g/cm3 @ Temp: 20 °C | CAS Common Chemistry | |
| Boiling Point | 220 °C | CAS Common Chemistry |
| Canonical SMILES | O=N(=O)C=1C=C(C(O)=C(C1)C)N(=O)=O | CAS Common Chemistry |
| InChI | InChI=1S/C7H6N2O5/c1-4-2-5(8(11)12)3-6(7(4)10)9(13)14/h2-3,10H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=ZXVONLUNISGICL-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 86.5 °C | CAS Common Chemistry |
| Name | 2-Methyl-4,6-dinitrophenol | 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 | 106.51 Ų | RDKit |
| LogP | 1.5170199999999998 | RDKit |
| Molar Refractivity | 46.15260000000002 | RDKit |
