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Molecule
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
Identifiers
CAS Registry Number
79538-29-7
SMILES
O=C(Cl)c1c(F)cc(F)cc1F
InChI Key
SIFIJQFBERMWMU-UHFFFAOYSA-N
InChI
InChI=1S/C7H2ClF3O/c8-7(12)6-4(10)1-3(9)2-5(6)11/h1-2H
Names and Synonyms
- 2,4,6-Trifluorobenzoyl Chloride Systematic Name
- Benzoyl chloride, 2,4,6-trifluoro- Synonym
- 2,4,6-Trifluorobenzoyl chloride Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 194.54 g/mol | CAS Common Chemistry |
| 194.539 g/mol | RDKit | |
| 194.536 g/mol | chempirical lib | |
| 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 |
| 2.5 | chempirical lib | |
| Molar Refractivity | 36.499500000000005 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 193.974627024 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
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| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
External Resources
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MW = 194.54 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H2ClF3O.
