Back to Search
2-Chloro-3,5-Dinitrobenzotrifluoride
CAS: 392-95-0 | C7H2ClF3N2O4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
392-95-0
Molecular Formula:
C7H2ClF3N2O4
Molecular Mass:
270.55 g/mol
Names and Synonyms:
2-Chloro-3,5-Dinitrobenzotrifluoride
Benzene, 2-chloro-1,5-dinitro-3-(trifluoromethyl)-
Toluene, 2-chloro-α,α,α-trifluoro-3,5-dinitro-
2-Chloro-1,5-dinitro-3-(trifluoromethyl)benzene
2-Chloro-3,5-dinitrobenzotrifluoride
2-Chloro-3,5-dinitro-α,α,α-trifluorotoluene
2-Chloro-α,α,α-trifluoro-3,5-dinitrotoluene
1-Chloro-2,4-dinitro-6-(trifluoromethyl)benzene
Identifiers:
SMILES:
O=[N+]([O-])c1cc([N+](=O)[O-])c(Cl)c(C(F)(F)F)c1
InChI:
InChI=1S/C7H2ClF3N2O4/c8-6-4(7(9,10)11)1-3(12(14)15)2-5(6)13(16)17/h1-2H
Key Properties
Melting Point
57-59 °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 | 270.55 g/mol | CAS Common Chemistry |
| 270.54999999999995 g/mol | RDKit | |
| 269.965518884 g/mol | RDKit | |
| Canonical SMILES | O=N(=O)C=1C=C(C(Cl)=C(C1)C(F)(F)F)N(=O)=O | CAS Common Chemistry |
| InChI | InChI=1S/C7H2ClF3N2O4/c8-6-4(7(9,10)11)1-3(12(14)15)2-5(6)13(16)17/h1-2H | CAS Common Chemistry |
| InChI Key | InChIKey=RLXKADBMLQPLDV-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 57-59 °C | CAS Common Chemistry |
| Name | 2-Chloro-3,5-dinitrobenzotrifluoride | CAS Common Chemistry |
| Heavy Atom Count | 17 | 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 | 3.1752000000000002 | RDKit |
| Molar Refractivity | 49.7628 | RDKit |
