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Molecule
1-(2,3,6-Trifluorophenyl)Ethanone
CAS: 208173-22-2 · C8H5F3O
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 208173-22-2
- Molecular Formula
- C8H5F3O
- Molecular Mass
- 174.12 g/mol
Identifiers
CAS Registry Number
208173-22-2
SMILES
CC(=O)c1c(F)ccc(F)c1F
InChI Key
INDGVPJYDRJJPJ-UHFFFAOYSA-N
InChI
InChI=1S/C8H5F3O/c1-4(12)7-5(9)2-3-6(10)8(7)11/h2-3H,1H3
Names and Synonyms
- 1-(2,3,6-Trifluorophenyl)Ethanone Synonym
- Ethanone, 1-(2,3,6-trifluorophenyl)- Synonym
- 1-(2,3,6-Trifluorophenyl)ethanone Synonym
- 2′,3′,6′-Trifluoroacetophenone Synonym
- 1-(2,3,6-Trifluorophenyl)ethan-1-one Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 174.12 g/mol | CAS Common Chemistry |
| 174.12099999999995 g/mol | RDKit | |
| 174.121 g/mol | RDKit | |
| Canonical SMILES | O=C(C=1C(F)=CC=C(F)C1F)C | CAS Common Chemistry |
| InChI | InChI=1S/C8H5F3O/c1-4(12)7-5(9)2-3-6(10)8(7)11/h2-3H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=INDGVPJYDRJJPJ-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1-(2,3,6-Trifluorophenyl)ethanone | 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 | 2.3065000000000007 | RDKit |
| 2.3065 | RDKit | |
| 2.33 | chempirical lib | |
| Molar Refractivity | 36.32050000000002 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.125 | RDKit |
| 0.12 | chempirical lib | |
| Exact Mass | 174.02924944 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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2
1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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20
0 ppm
| 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.
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MW = 174.12 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H5F3O.
