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Molecule
Bis (Trifluoromethyl)Acetophenone
CAS: 30071-93-3 · C10H6F6O
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 30071-93-3
- Molecular Formula
- C10H6F6O
- Molecular Mass
- 256.14 g/mol
Identifiers
CAS Registry Number
30071-93-3
SMILES
CC(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChI Key
MCYCSIKSZLARBD-UHFFFAOYSA-N
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
Names and Synonyms
- Bis (Trifluoromethyl)Acetophenone Synonym
- Ethanone, 1-[3,5-bis(trifluoromethyl)phenyl]- Synonym
- Acetophenone, 3′,5′-bis(trifluoromethyl)- Synonym
- 1-[3,5-Bis(trifluoromethyl)phenyl]ethanone Synonym
- 1-[3,5-Di(trifluoromethyl)phenyl]ethanone Synonym
- 3′,5′-Bis(trifluoromethyl)acetophenone Synonym
- 3,5-Bis(trifluoromethyl)acetophenone Synonym
- 3,5-Di(trifluoromethyl)acetophenone Synonym
- 3,5-Bis(trifluoromethyl)phenyl methyl ketone Synonym
- 1-[3,5-Bis(trifluoromethyl)phenyl]ethan-1-one Synonym
- Bis (trifluoromethyl)acetophenone Synonym
- 1-[3,5-Di(trifluoromethyl)phenyl]ethan-1-one Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 256.14 g/mol | CAS Common Chemistry |
| 256.1449999999999 g/mol | RDKit | |
| 256.145 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 |
| 3.9268 | RDKit | |
| 3.97 | chempirical lib | |
| Molar Refractivity | 46.450500000000005 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3 | RDKit |
| Exact Mass | 256.03228413200003 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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140
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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.
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MW = 256.14 g/mol. Edit any field — others recompute live.
