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Molecule
2,2,2,3′-Tetrafluoroacetophenone
CAS: 708-64-5 · C8H4F4O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 708-64-5
- Molecular Formula
- C8H4F4O
- Molecular Mass
- 192.11 g/mol
Identifiers
CAS Registry Number
708-64-5
SMILES
O=C(c1cccc(F)c1)C(F)(F)F
InChI Key
NQSPTMFCJGKOQJ-UHFFFAOYSA-N
InChI
InChI=1S/C8H4F4O/c9-6-3-1-2-5(4-6)7(13)8(10,11)12/h1-4H
Names and Synonyms
- 2,2,2,3′-Tetrafluoroacetophenone Systematic Name
- Ethanone, 2,2,2-trifluoro-1-(3-fluorophenyl)- Synonym
- Acetophenone, 2,2,2,3′-tetrafluoro- Synonym
- 2,2,2-Trifluoro-1-(3-fluorophenyl)ethanone Synonym
- m,α,α,α-Tetrafluoroacetophenone Synonym
- m-Fluoro-α,α,α-trifluoroacetophenone Synonym
- α,α,α-Trifluoro-m-fluoroacetophenone Synonym
- m-Fluorophenyl trifluoromethyl ketone Synonym
- NSC 158170 Synonym
- 2,2,2,3′-Tetrafluoroacetophenone Synonym
- 3-Fluorophenyl trifluoromethyl ketone Synonym
- 1-(3-Fluorophenyl)-2,2,2-trifluoroethanone Synonym
- 2,2,2-Trifluoro-1-(3-fluorophenyl)-1-ethanone Synonym
- 2,2,2-Trifluoro-1-(3-fluorophenyl)ethan-1-one Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 192.11 g/mol | CAS Common Chemistry |
| 192.11099999999996 g/mol | RDKit | |
| 192.111 g/mol | RDKit | |
| Canonical SMILES | O=C(C=1C=CC=C(F)C1)C(F)(F)F | CAS Common Chemistry |
| InChI | InChI=1S/C8H4F4O/c9-6-3-1-2-5(4-6)7(13)8(10,11)12/h1-4H | CAS Common Chemistry |
| InChI Key | InChIKey=NQSPTMFCJGKOQJ-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2,2,2,3′-Tetrafluoroacetophenone | CAS Common Chemistry |
| Heavy Atom Count | 13 | 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 | 2.5707000000000004 | RDKit |
| 2.5707 | RDKit | |
| 2.61 | chempirical lib | |
| Molar Refractivity | 36.785500000000006 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.125 | RDKit |
| 0.12 | chempirical lib | |
| Exact Mass | 192.019827628 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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3
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.
External Resources
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MW = 192.11 g/mol. Edit any field — others recompute live.
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