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2,4-Dichlorobenzotrifluoride
CAS: 320-60-5 | C7H3Cl2F3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
320-60-5
Molecular Formula:
C7H3Cl2F3
Molecular Mass:
215.00 g/mol
Names and Synonyms:
2,4-Dichlorobenzotrifluoride
Benzene, 2,4-dichloro-1-(trifluoromethyl)-
Toluene, 2,4-dichloro-α,α,α-trifluoro-
2,4-Dichloro-1-(trifluoromethyl)benzene
1,3-Dichloro-4-(trifluoromethyl)benzene
2,4-Dichlorobenzotrifluoride
2,4-Dichloro-α,α,α-trifluorotoluene
2,4-Dichloro(trifluoromethyl)benzene
Identifiers:
SMILES:
FC(F)(F)c1ccc(Cl)cc1Cl
InChI:
InChI=1S/C7H3Cl2F3/c8-4-1-2-5(6(9)3-4)7(10,11)12/h1-3H
Key Properties
Boiling Point
177.52 °C
CAS Common Chemistry
Melting Point
-26 °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 | 215.00 g/mol | CAS Common Chemistry |
| 215.00099999999998 g/mol | RDKit | |
| 213.956390116 g/mol | RDKit | |
| 215.001 g/mol | RDKit | |
| 214.995 g/mol | chempirical lib | |
| Boiling Point | 177.52 °C | CAS Common Chemistry |
| Canonical SMILES | FC(F)(F)C1=CC=C(Cl)C=C1Cl | CAS Common Chemistry |
| InChI | InChI=1S/C7H3Cl2F3/c8-4-1-2-5(6(9)3-4)7(10,11)12/h1-3H | CAS Common Chemistry |
| InChI Key | InChIKey=KALSHRGEFLVFHE-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | -26 °C | CAS Common Chemistry |
| Name | 2,4-Dichlorobenzotrifluoride | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 0 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| 1 | chempirical lib | |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 0.0 Ų | RDKit |
| LogP | 4.012200000000001 | RDKit |
| 4.0122 | RDKit | |
| 3.66 | chempirical lib | |
| Molar Refractivity | 41.46400000000001 | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1429 | RDKit |
| 0.14 | chempirical lib |
Related
Related molecules
Other compounds with formula C7H3Cl2F3.
