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4-Tert-Butyl-2,6-Dinitrophenol
CAS: 4097-49-8 | C10H12N2O5
2D Structure
3D Structure
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Basic Information
CAS Registry Number:
4097-49-8
Molecular Formula:
C10H12N2O5
Molecular Mass:
240.21 g/mol
Names and Synonyms:
4-Tert-Butyl-2,6-Dinitrophenol
Phenol, 4-(1,1-dimethylethyl)-2,6-dinitro-
Phenol, 4-tert-butyl-2,6-dinitro-
4-(1,1-Dimethylethyl)-2,6-dinitrophenol
2,6-Dinitro-p-(tert-butyl)phenol
2,6-Dinitro-4-tert-butylphenol
4-tert-Butyl-2,6-dinitrophenol
NSC 21491
Identifiers:
SMILES:
CC(C)(C)c1cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c1
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
Key Properties
Melting Point
94-96 °C
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
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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 |
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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 | 240.21 g/mol | CAS Common Chemistry |
| 240.21499999999997 g/mol | RDKit | |
| 240.074621484 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 |
| LogP | 2.506100000000001 | RDKit |
| Molar Refractivity | 60.11560000000003 | RDKit |
