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2,4-Dichloro-3,5-Dinitrobenzotrifluoride
CAS: 29091-09-6 | C7HCl2F3N2O4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
29091-09-6
Molecular Formula:
C7HCl2F3N2O4
Molecular Mass:
305.00 g/mol
Names and Synonyms:
2,4-Dichloro-3,5-Dinitrobenzotrifluoride
Benzene, 2,4-dichloro-1,3-dinitro-5-(trifluoromethyl)-
Toluene, 2,4-dichloro-α,α,α-trifluoro-3,5-dinitro-
2,4-Dichloro-1,3-dinitro-5-(trifluoromethyl)benzene
2,4-Dichloro-3,5-dinitrobenzotrifluoride
2,4-Dichloro-1-(trifluoromethyl)-3,5-dinitrobenzene
Identifiers:
SMILES:
O=[N+]([O-])c1cc(C(F)(F)F)c(Cl)c([N+](=O)[O-])c1Cl
InChI:
InChI=1S/C7HCl2F3N2O4/c8-4-2(7(10,11)12)1-3(13(15)16)5(9)6(4)14(17)18/h1H
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
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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 | 305.00 g/mol | CAS Common Chemistry |
| 304.995 g/mol | RDKit | |
| 303.92654653200003 g/mol | RDKit | |
| Canonical SMILES | O=N(=O)C=1C=C(C(Cl)=C(C1Cl)N(=O)=O)C(F)(F)F | CAS Common Chemistry |
| InChI | InChI=1S/C7HCl2F3N2O4/c8-4-2(7(10,11)12)1-3(13(15)16)5(9)6(4)14(17)18/h1H | CAS Common Chemistry |
| InChI Key | InChIKey=DPQYRXNRGNLPFC-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2,4-Dichloro-3,5-dinitrobenzotrifluoride | CAS Common Chemistry |
| Heavy Atom Count | 18 | 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 | 3.8286000000000007 | RDKit |
| Molar Refractivity | 54.7728 | RDKit |
