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1-(Trichloromethyl)-3-(Trifluoromethyl)Benzene
CAS: 16766-90-8 | C8H4Cl3F3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
16766-90-8
Molecular Formula:
C8H4Cl3F3
Molecular Mass:
263.47 g/mol
Names and Synonyms:
1-(Trichloromethyl)-3-(Trifluoromethyl)Benzene
Benzene, 1-(trichloromethyl)-3-(trifluoromethyl)-
m-Xylene, α,α,α-trichloro-α′,α′,α′-trifluoro-
1-(Trichloromethyl)-3-(trifluoromethyl)benzene
m-(Trifluoromethyl)benzotrichloride
3-(Trifluoromethyl)benzotrichloride
Identifiers:
SMILES:
FC(F)(F)c1cccc(C(Cl)(Cl)Cl)c1
InChI:
InChI=1S/C8H4Cl3F3/c9-7(10,11)5-2-1-3-6(4-5)8(12,13)14/h1-4H
Key Properties
Boiling Point
77-78 °C @ Press: 9 Torr
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
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5
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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 | 263.47 g/mol | CAS Common Chemistry |
| 263.47299999999996 g/mol | RDKit | |
| 261.933067828 g/mol | RDKit | |
| Boiling Point | 77-78 °C @ Press: 9 Torr | CAS Common Chemistry |
| Canonical SMILES | FC(F)(F)C1=CC=CC(=C1)C(Cl)(Cl)Cl | CAS Common Chemistry |
| InChI | InChI=1S/C8H4Cl3F3/c9-7(10,11)5-2-1-3-6(4-5)8(12,13)14/h1-4H | CAS Common Chemistry |
| InChI Key | InChIKey=SKWWCKGHUDPXOZ-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1-(Trichloromethyl)-3-(trifluoromethyl)benzene | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 0 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 0.0 Ų | RDKit |
| LogP | 4.532100000000001 | RDKit |
| Molar Refractivity | 50.68100000000002 | RDKit |
