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Molecule
2,6-Dinitro-P-Cresol
CAS: 609-93-8 · C7H6N2O5
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 609-93-8
- Molecular Formula
- C7H6N2O5
- Molecular Mass
- 198.13 g/mol
Identifiers
CAS Registry Number
609-93-8
SMILES
Cc1cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c1
InChI Key
HOYRZHJJAHRMLL-UHFFFAOYSA-N
InChI
InChI=1S/C7H6N2O5/c1-4-2-5(8(11)12)7(10)6(3-4)9(13)14/h2-3,10H,1H3
Names and Synonyms
- 2,6-Dinitro-P-Cresol Systematic Name
- Phenol, 4-methyl-2,6-dinitro- Synonym
- p-Cresol, 2,6-dinitro- Synonym
- 4-Methyl-2,6-dinitrophenol Synonym
- 2,6-Dinitro-4-methylphenol Synonym
- 2,6-Dinitro-p-cresol Synonym
- 3,5-Dinitro-4-hydroxytoluene Synonym
- 2,6-Dinitro-4-cresol Synonym
- NSC 33870 Synonym
- I 95 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 | |
| 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 |
| 106.51 Ų | RDKit | |
| 96.83 Ų | chempirical lib | |
| LogP | 1.5170199999999998 | RDKit |
| 1.517 | RDKit | |
| Molar Refractivity | 46.152600000000014 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 |
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200 ppm
180
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20
0 ppm
| 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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MW = 198.13 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H6N2O5.
