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2,4-Dichloro-5-Nitrobenzotrifluoride
CAS: 400-70-4 | C7H2Cl2F3NO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
400-70-4
Molecular Formula:
C7H2Cl2F3NO2
Molecular Mass:
260.00 g/mol
Names and Synonyms:
2,4-Dichloro-5-Nitrobenzotrifluoride
Benzene, 1,5-dichloro-2-nitro-4-(trifluoromethyl)-
Toluene, 2,4-dichloro-α,α,α-trifluoro-5-nitro-
1,5-Dichloro-2-nitro-4-(trifluoromethyl)benzene
2,4-Dichloro-5-nitrobenzotrifluoride
2,4-Dichloro-5-nitro-1-(trifluoromethyl)benzene
3-Nitro-4,6-dichlorobenzotrifluoride
2,4-Dichloro-5-(trifluoromethyl)nitrobenzene
3-Trifluoromethyl-4,6-dichloronitrobenzene
Identifiers:
SMILES:
O=[N+]([O-])c1cc(C(F)(F)F)c(Cl)cc1Cl
InChI:
InChI=1S/C7H2Cl2F3NO2/c8-4-2-5(9)6(13(14)15)1-3(4)7(10,11)12/h1-2H
Key Properties
Melting Point
53-54 °C
CAS Common Chemistry
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 | 260.00 g/mol | CAS Common Chemistry |
| 259.998 g/mol | RDKit | |
| 258.941468324 g/mol | RDKit | |
| Canonical SMILES | O=N(=O)C=1C=C(C(Cl)=CC1Cl)C(F)(F)F | CAS Common Chemistry |
| InChI | InChI=1S/C7H2Cl2F3NO2/c8-4-2-5(9)6(13(14)15)1-3(4)7(10,11)12/h1-2H | CAS Common Chemistry |
| InChI Key | InChIKey=VLVNHMVSVDVAOA-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 53-54 °C | CAS Common Chemistry |
| Name | 2,4-Dichloro-5-nitrobenzotrifluoride | CAS Common Chemistry |
| Heavy Atom Count | 15 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 43.14 Ų | RDKit |
| LogP | 3.9204000000000008 | RDKit |
| Molar Refractivity | 48.11840000000001 | RDKit |
