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1-(Dichloromethyl)-2-(Trifluoromethyl)Benzene
CAS: 707-72-2 | C8H5Cl2F3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
707-72-2
Molecular Formula:
C8H5Cl2F3
Molecular Mass:
229.03 g/mol
Names and Synonyms:
1-(Dichloromethyl)-2-(Trifluoromethyl)Benzene
Benzene, 1-(dichloromethyl)-2-(trifluoromethyl)-
o-Xylene, α′,α′-dichloro-α,α,α-trifluoro-
1-(Dichloromethyl)-2-(trifluoromethyl)benzene
o-Trifluoromethylbenzal chloride
2-Trifluoromethylbenzal chloride
Identifiers:
SMILES:
FC(F)(F)c1ccccc1C(Cl)Cl
InChI:
InChI=1S/C8H5Cl2F3/c9-7(10)5-3-1-2-4-6(5)8(11,12)13/h1-4,7H
Key Properties
Boiling Point
188-190 °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 | 229.03 g/mol | CAS Common Chemistry |
| 229.028 g/mol | RDKit | |
| 227.97204018 g/mol | RDKit | |
| Boiling Point | 188-190 °C | CAS Common Chemistry |
| Canonical SMILES | FC(F)(F)C=1C=CC=CC1C(Cl)Cl | CAS Common Chemistry |
| InChI | InChI=1S/C8H5Cl2F3/c9-7(10)5-3-1-2-4-6(5)8(11,12)13/h1-4,7H | CAS Common Chemistry |
| InChI Key | InChIKey=JIJFXGFHPXLJME-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1-(Dichloromethyl)-2-(trifluoromethyl)benzene | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 0 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 0.0 Ų | RDKit |
| LogP | 4.1816 | RDKit |
| Molar Refractivity | 45.89100000000002 | RDKit |
