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Bis (Trifluoromethyl)Acetophenone
CAS: 30071-93-3 | C10H6F6O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
30071-93-3
Molecular Formula:
C10H6F6O
Molecular Mass:
256.14 g/mol
Names and Synonyms:
Bis (Trifluoromethyl)Acetophenone
Ethanone, 1-[3,5-bis(trifluoromethyl)phenyl]-
Acetophenone, 3′,5′-bis(trifluoromethyl)-
1-[3,5-Bis(trifluoromethyl)phenyl]ethanone
1-[3,5-Di(trifluoromethyl)phenyl]ethanone
3′,5′-Bis(trifluoromethyl)acetophenone
3,5-Bis(trifluoromethyl)acetophenone
3,5-Di(trifluoromethyl)acetophenone
3,5-Bis(trifluoromethyl)phenyl methyl ketone
1-[3,5-Bis(trifluoromethyl)phenyl]ethan-1-one
Bis (trifluoromethyl)acetophenone
1-[3,5-Di(trifluoromethyl)phenyl]ethan-1-one
Identifiers:
SMILES:
CC(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChI:
InChI=1S/C10H6F6O/c1-5(17)6-2-7(9(11,12)13)4-8(3-6)10(14,15)16/h2-4H,1H3
Key Properties
Boiling Point
187-189 °C
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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40
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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 256.14 g/mol | CAS Common Chemistry |
| 256.1449999999999 g/mol | RDKit | |
| 256.03228413200003 g/mol | RDKit | |
| Boiling Point | 187-189 °C | CAS Common Chemistry |
| Canonical SMILES | O=C(C=1C=C(C=C(C1)C(F)(F)F)C(F)(F)F)C | CAS Common Chemistry |
| InChI | InChI=1S/C10H6F6O/c1-5(17)6-2-7(9(11,12)13)4-8(3-6)10(14,15)16/h2-4H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=MCYCSIKSZLARBD-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Bis (trifluoromethyl)acetophenone | CAS Common Chemistry |
| Heavy Atom Count | 17 | 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 | 3.926800000000001 | RDKit |
| Molar Refractivity | 46.450500000000005 | RDKit |
