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Molecule
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
Identifiers
CAS Registry Number
534-52-1
SMILES
Cc1cc([N+](=O)[O-])cc([N+](=O)[O-])c1O
InChI Key
ZXVONLUNISGICL-UHFFFAOYSA-N
InChI
InChI=1S/C7H6N2O5/c1-4-2-5(8(11)12)3-6(7(4)10)9(13)14/h2-3,10H,1H3
Names and Synonyms
- 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
- Dillex 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
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 198.13 g/mol | CAS Common Chemistry |
| 198.134 g/mol | RDKit | |
| Density | 1.58 g/cm³ | CAS Common Chemistry |
| 1.58 g/cm3 @ 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 |
| 96.83 Ų | chempirical lib | |
| LogP | 1.5170199999999998 | RDKit |
| 1.517 | RDKit | |
| Molar Refractivity | 46.15260000000002 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1429 | RDKit |
| 0.14 | chempirical lib | |
| Exact Mass | 198.027671292 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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20
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| Shift (ppm) | DEPT | Assignment |
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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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Quick conversion
MW = 198.13 g/mol; density = 1.580 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H6N2O5.
