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Molecule
3,5-Dinitrobenzotrifluoride
CAS: 401-99-0 · C7H3F3N2O4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 401-99-0
- Molecular Formula
- C7H3F3N2O4
- Molecular Mass
- 236.11 g/mol
Identifiers
CAS Registry Number
401-99-0
SMILES
O=[N+]([O-])c1cc([N+](=O)[O-])cc(C(F)(F)F)c1
InChI Key
QZADIXWDDVQVKM-UHFFFAOYSA-N
InChI
InChI=1S/C7H3F3N2O4/c8-7(9,10)4-1-5(11(13)14)3-6(2-4)12(15)16/h1-3H
Names and Synonyms
- 3,5-Dinitrobenzotrifluoride Synonym
- Benzene, 1,3-dinitro-5-(trifluoromethyl)- Synonym
- Toluene, α,α,α-trifluoro-3,5-dinitro- Synonym
- 1,3-Dinitro-5-(trifluoromethyl)benzene Synonym
- 3,5-Dinitrobenzotrifluoride Synonym
- α,α,α-Trifluoro-3,5-dinitrotoluene Synonym
- 3,5-Dinitro-α,α,α-trifluorotoluene Synonym
- 3,5-Dinitro-1-(trifluoromethyl)benzene Synonym
- 1-Trifluoromethyl-3,5-dinitrobenzene Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 236.11 g/mol | CAS Common Chemistry |
| 236.10499999999996 g/mol | RDKit | |
| 236.105 g/mol | RDKit | |
| Canonical SMILES | O=N(=O)C=1C=C(C=C(C1)C(F)(F)F)N(=O)=O | CAS Common Chemistry |
| InChI | InChI=1S/C7H3F3N2O4/c8-7(9,10)4-1-5(11(13)14)3-6(2-4)12(15)16/h1-3H | CAS Common Chemistry |
| InChI Key | InChIKey=QZADIXWDDVQVKM-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 49-50 °C | CAS Common Chemistry |
| Name | 3,5-Dinitrobenzotrifluoride | CAS Common Chemistry |
| Heavy Atom Count | 16 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 86.28 Ų | RDKit |
| LogP | 2.5218000000000007 | RDKit |
| 2.5218 | RDKit | |
| Molar Refractivity | 44.7528 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1429 | RDKit |
| 0.14 | chempirical lib | |
| Exact Mass | 236.004491236 g/mol | RDKit |
| Boiling Point | 125-127 °C @ 9 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
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 = 236.11 g/mol. Edit any field — others recompute live.
