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2,4,6-Trifluorobenzoyl Chloride
CAS: 79538-29-7 | C7H2ClF3O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
79538-29-7
Molecular Formula:
C7H2ClF3O
Molecular Mass:
194.54 g/mol
Names and Synonyms:
2,4,6-Trifluorobenzoyl Chloride
Benzoyl chloride, 2,4,6-trifluoro-
2,4,6-Trifluorobenzoyl chloride
Identifiers:
SMILES:
O=C(Cl)c1c(F)cc(F)cc1F
InChI:
InChI=1S/C7H2ClF3O/c8-7(12)6-4(10)1-3(9)2-5(6)11/h1-2H
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 | 194.54 g/mol | CAS Common Chemistry |
| 194.539 g/mol | RDKit | |
| 193.974627024 g/mol | RDKit | |
| Canonical SMILES | O=C(Cl)C=1C(F)=CC(F)=CC1F | CAS Common Chemistry |
| InChI | InChI=1S/C7H2ClF3O/c8-7(12)6-4(10)1-3(9)2-5(6)11/h1-2H | CAS Common Chemistry |
| InChI Key | InChIKey=SIFIJQFBERMWMU-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2,4,6-Trifluorobenzoyl chloride | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 17.07 Ų | RDKit |
| LogP | 2.4829 | RDKit |
| Molar Refractivity | 36.499500000000005 | RDKit |
