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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
Names and Synonyms:
2,2,2,3′-Tetrafluoroacetophenone
Ethanone, 2,2,2-trifluoro-1-(3-fluorophenyl)-
Acetophenone, 2,2,2,3′-tetrafluoro-
2,2,2-Trifluoro-1-(3-fluorophenyl)ethanone
m,α,α,α-Tetrafluoroacetophenone
m-Fluoro-α,α,α-trifluoroacetophenone
α,α,α-Trifluoro-m-fluoroacetophenone
m-Fluorophenyl trifluoromethyl ketone
NSC 158170
2,2,2,3′-Tetrafluoroacetophenone
3-Fluorophenyl trifluoromethyl ketone
1-(3-Fluorophenyl)-2,2,2-trifluoroethanone
2,2,2-Trifluoro-1-(3-fluorophenyl)-1-ethanone
2,2,2-Trifluoro-1-(3-fluorophenyl)ethan-1-one
Identifiers:
SMILES:
O=C(c1cccc(F)c1)C(F)(F)F
InChI:
InChI=1S/C8H4F4O/c9-6-3-1-2-5(4-6)7(13)8(10,11)12/h1-4H
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 | 192.11 g/mol | CAS Common Chemistry |
| 192.11099999999996 g/mol | RDKit | |
| 192.019827628 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 |
| Molar Refractivity | 36.785500000000006 | RDKit |
