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2,6-Dinitro-4-(Trifluoromethyl)Phenol
CAS: 393-77-1 | C7H3F3N2O5
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
393-77-1
Molecular Formula:
C7H3F3N2O5
Molecular Mass:
252.10 g/mol
Names and Synonyms:
2,6-Dinitro-4-(Trifluoromethyl)Phenol
Phenol, 2,6-dinitro-4-(trifluoromethyl)-
p-Cresol, α,α,α-trifluoro-2,6-dinitro-
2,6-Dinitro-4-(trifluoromethyl)phenol
4-(Trifluoromethyl)-2,6-dinitrophenol
4-Hydroxy-3,5-dinitrobenzotrifluoride
Identifiers:
SMILES:
O=[N+]([O-])c1cc(C(F)(F)F)cc([N+](=O)[O-])c1O
InChI:
InChI=1S/C7H3F3N2O5/c8-7(9,10)3-1-4(11(14)15)6(13)5(2-3)12(16)17/h1-2,13H
Key Properties
Melting Point
47-48 °C @ Solvent: Ethyl acetate, Ligroine
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
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2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
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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 | 252.10 g/mol | CAS Common Chemistry |
| 252.10399999999998 g/mol | RDKit | |
| 251.999405856 g/mol | RDKit | |
| Canonical SMILES | O=N(=O)C1=CC(=CC(=C1O)N(=O)=O)C(F)(F)F | CAS Common Chemistry |
| InChI | InChI=1S/C7H3F3N2O5/c8-7(9,10)3-1-4(11(14)15)6(13)5(2-3)12(16)17/h1-2,13H | CAS Common Chemistry |
| InChI Key | InChIKey=FXZGYEWQIGIFMC-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 47-48 °C @ Solvent: Ethyl acetate, Ligroine | CAS Common Chemistry |
| Name | 2,6-Dinitro-4-(trifluoromethyl)phenol | 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 | 106.51 Ų | RDKit |
| LogP | 2.2274 | RDKit |
| Molar Refractivity | 46.41760000000001 | RDKit |
