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3,4-Dichlorobenzotrifluoride
CAS: 328-84-7 | C7H3Cl2F3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
328-84-7
Molecular Formula:
C7H3Cl2F3
Molecular Mass:
215.00 g/mol
Names and Synonyms:
3,4-Dichlorobenzotrifluoride
Benzene, 1,2-dichloro-4-(trifluoromethyl)-
Toluene, 3,4-dichloro-α,α,α-trifluoro-
1,2-Dichloro-4-(trifluoromethyl)benzene
3,4-Dichlorobenzotrifluoride
3,4-Dichloro-α,α,α-trifluorotoluene
(3,4-Dichlorophenyl)trifluoromethane
3,4-Dichloro(trifluoromethyl)benzene
3,4-Dichloro-1-(trifluoromethyl)benzene
1-(Trifluoromethyl)-3,4-dichlorobenzene
4-(Trifluoromethyl)-1,2-dichlorobenzene
Oxsol 1000
Identifiers:
SMILES:
FC(F)(F)c1ccc(Cl)c(Cl)c1
InChI:
InChI=1S/C7H3Cl2F3/c8-5-2-1-4(3-6(5)9)7(10,11)12/h1-3H
Key Properties
Boiling Point
173-174 °C
CAS Common Chemistry
Melting Point
-13--12 °C
CAS Common Chemistry
Density
1.48 g/cm³
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 | |
| Density | 1.48 g/cm³ | CAS Common Chemistry |
| 1.478 g/cm3 | CAS Common Chemistry | |
| Boiling Point | 173-174 °C | CAS Common Chemistry |
| Canonical SMILES | FC(F)(F)C1=CC=C(Cl)C(Cl)=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C7H3Cl2F3/c8-5-2-1-4(3-6(5)9)7(10,11)12/h1-3H | CAS Common Chemistry |
| InChI Key | InChIKey=XILPLWOGHPSJBK-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | -13--12 °C | CAS Common Chemistry |
| Name | 3,4-Dichlorobenzotrifluoride | CAS Common Chemistry |
| Heavy Atom Count | 12 | 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 | 4.012200000000001 | RDKit |
| Molar Refractivity | 41.46400000000001 | RDKit |
