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Molecule
4-Tert-Butyl-2,6-Dinitrophenol
CAS: 4097-49-8 · C10H12N2O5
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 4097-49-8
- Molecular Formula
- C10H12N2O5
- Molecular Mass
- 240.21 g/mol
Identifiers
CAS Registry Number
4097-49-8
SMILES
CC(C)(C)c1cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c1
InChI Key
NJBDTWSOYUZQPM-UHFFFAOYSA-N
InChI
InChI=1S/C10H12N2O5/c1-10(2,3)6-4-7(11(14)15)9(13)8(5-6)12(16)17/h4-5,13H,1-3H3
Names and Synonyms
- 4-Tert-Butyl-2,6-Dinitrophenol Systematic Name
- Phenol, 4-(1,1-dimethylethyl)-2,6-dinitro- Synonym
- Phenol, 4-tert-butyl-2,6-dinitro- Synonym
- 4-(1,1-Dimethylethyl)-2,6-dinitrophenol Synonym
- 2,6-Dinitro-p-(tert-butyl)phenol Synonym
- 2,6-Dinitro-4-tert-butylphenol Synonym
- 4-tert-Butyl-2,6-dinitrophenol Synonym
- NSC 21491 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 240.21 g/mol | CAS Common Chemistry |
| 240.21499999999997 g/mol | RDKit | |
| 240.215 g/mol | RDKit | |
| Canonical SMILES | O=N(=O)C=1C=C(C=C(C1O)N(=O)=O)C(C)(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C10H12N2O5/c1-10(2,3)6-4-7(11(14)15)9(13)8(5-6)12(16)17/h4-5,13H,1-3H3 | CAS Common Chemistry |
| InChI Key | InChIKey=NJBDTWSOYUZQPM-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 94-96 °C | CAS Common Chemistry |
| Name | 4-tert-Butyl-2,6-dinitrophenol | CAS Common Chemistry |
| Heavy Atom Count | 17 | 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 | 2.506100000000001 | RDKit |
| 2.5061 | RDKit | |
| Molar Refractivity | 60.11560000000003 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4 | RDKit |
| Exact Mass | 240.074621484 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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5
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2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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140
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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 = 240.21 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C10H12N2O5.
