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Molecule
2,6-Dinitro-4-(Trifluoromethyl)Phenol
CAS: 393-77-1 · C7H3F3N2O5
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 393-77-1
- Molecular Formula
- C7H3F3N2O5
- Molecular Mass
- 252.10 g/mol
Identifiers
CAS Registry Number
393-77-1
SMILES
O=[N+]([O-])c1cc(C(F)(F)F)cc([N+](=O)[O-])c1O
InChI Key
FXZGYEWQIGIFMC-UHFFFAOYSA-N
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
Names and Synonyms
- 2,6-Dinitro-4-(Trifluoromethyl)Phenol Synonym
- Phenol, 2,6-dinitro-4-(trifluoromethyl)- Synonym
- p-Cresol, α,α,α-trifluoro-2,6-dinitro- Synonym
- 2,6-Dinitro-4-(trifluoromethyl)phenol Synonym
- 4-(Trifluoromethyl)-2,6-dinitrophenol Synonym
- 4-Hydroxy-3,5-dinitrobenzotrifluoride Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 252.10 g/mol | CAS Common Chemistry |
| 252.10399999999998 g/mol | RDKit | |
| 252.104 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 |
| 96.83 Ų | chempirical lib | |
| LogP | 2.2274 | RDKit |
| Molar Refractivity | 46.41760000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1429 | RDKit |
| 0.14 | chempirical lib | |
| Exact Mass | 251.999405856 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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200 ppm
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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.
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MW = 252.10 g/mol. Edit any field — others recompute live.
