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Molecule
2-Fluoro-3-(Trifluoromethyl)Benzoyl Chloride
CAS: 208173-19-7 · C8H3ClF4O
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 208173-19-7
- Molecular Formula
- C8H3ClF4O
- Molecular Mass
- 226.56 g/mol
Identifiers
CAS Registry Number
208173-19-7
SMILES
O=C(Cl)c1cccc(C(F)(F)F)c1F
InChI Key
RIKGRFSGIOOYEK-UHFFFAOYSA-N
InChI
InChI=1S/C8H3ClF4O/c9-7(14)4-2-1-3-5(6(4)10)8(11,12)13/h1-3H
Names and Synonyms
- 2-Fluoro-3-(Trifluoromethyl)Benzoyl Chloride Synonym
- Benzoyl chloride, 2-fluoro-3-(trifluoromethyl)- Synonym
- 2-Fluoro-3-(trifluoromethyl)benzoyl chloride Synonym
- 2-Fluoro-3-trifluoromethylbenzoyl chloride Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 226.56 g/mol | CAS Common Chemistry |
| 226.55599999999993 g/mol | RDKit | |
| 226.556 g/mol | RDKit | |
| 226.553 g/mol | chempirical lib | |
| Canonical SMILES | O=C(Cl)C1=CC=CC(=C1F)C(F)(F)F | CAS Common Chemistry |
| InChI | InChI=1S/C8H3ClF4O/c9-7(14)4-2-1-3-5(6(4)10)8(11,12)13/h1-3H | CAS Common Chemistry |
| InChI Key | InChIKey=RIKGRFSGIOOYEK-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2-Fluoro-3-(trifluoromethyl)benzoyl chloride | CAS Common Chemistry |
| Heavy Atom Count | 14 | 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 | 3.2235000000000005 | RDKit |
| 3.2235 | RDKit | |
| 3.18 | chempirical lib | |
| Molar Refractivity | 41.5855 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.125 | RDKit |
| 0.12 | chempirical lib | |
| Exact Mass | 225.980855276 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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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 = 226.56 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H3ClF4O.
