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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
Names and Synonyms:
3,5-Dinitrobenzotrifluoride
Benzene, 1,3-dinitro-5-(trifluoromethyl)-
Toluene, α,α,α-trifluoro-3,5-dinitro-
1,3-Dinitro-5-(trifluoromethyl)benzene
3,5-Dinitrobenzotrifluoride
α,α,α-Trifluoro-3,5-dinitrotoluene
3,5-Dinitro-α,α,α-trifluorotoluene
3,5-Dinitro-1-(trifluoromethyl)benzene
1-Trifluoromethyl-3,5-dinitrobenzene
Identifiers:
SMILES:
O=[N+]([O-])c1cc([N+](=O)[O-])cc(C(F)(F)F)c1
InChI:
InChI=1S/C7H3F3N2O4/c8-7(9,10)4-1-5(11(13)14)3-6(2-4)12(15)16/h1-3H
Key Properties
Boiling Point
125-127 °C @ Press: 9 Torr
CAS Common Chemistry
Melting Point
49-50 °C
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
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 |
|---|
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 | 236.11 g/mol | CAS Common Chemistry |
| 236.10499999999996 g/mol | RDKit | |
| 236.004491236 g/mol | RDKit | |
| Boiling Point | 125-127 °C @ Press: 9 Torr | CAS Common Chemistry |
| 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 |
| Molar Refractivity | 44.7528 | RDKit |
