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Molecule
4-(Trifluoromethyl)Acetophenone
CAS: 709-63-7 · C9H7F3O
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 709-63-7
- Molecular Formula
- C9H7F3O
- Molecular Mass
- 188.15 g/mol
Identifiers
CAS Registry Number
709-63-7
SMILES
CC(=O)c1ccc(C(F)(F)F)cc1
InChI Key
HHAISVSEJFEWBZ-UHFFFAOYSA-N
InChI
InChI=1S/C9H7F3O/c1-6(13)7-2-4-8(5-3-7)9(10,11)12/h2-5H,1H3
Names and Synonyms
- 4-(Trifluoromethyl)Acetophenone Synonym
- Ethanone, 1-[4-(trifluoromethyl)phenyl]- Synonym
- Acetophenone, 4′-(trifluoromethyl)- Synonym
- 1-[4-(Trifluoromethyl)phenyl]ethanone Synonym
- 4-(Trifluoromethyl)acetophenone Synonym
- p-(Trifluoromethyl)acetophenone Synonym
- 4′-(Trifluoromethyl)acetophenone Synonym
- (4-Trifluoromethylphenyl) methyl ketone Synonym
- 1-[4-(Trifluoromethyl)phenyl]-1-ethanone Synonym
- NSC 88346 Synonym
- 1-Acetyl-4-(trifluoromethyl)benzene Synonym
- Methyl 4-trifluoromethylphenyl ketone Synonym
- 4-Acetylbenzotrifluoride Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 188.15 g/mol | CAS Common Chemistry |
| 188.14799999999997 g/mol | RDKit | |
| 188.148 g/mol | RDKit | |
| Boiling Point | 79.5 °C | CAS Common Chemistry |
| Canonical SMILES | O=C(C1=CC=C(C=C1)C(F)(F)F)C | CAS Common Chemistry |
| InChI | InChI=1S/C9H7F3O/c1-6(13)7-2-4-8(5-3-7)9(10,11)12/h2-5H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=HHAISVSEJFEWBZ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 31 °C | CAS Common Chemistry |
| Name | 4-(Trifluoromethyl)acetophenone | 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 | 2.9080000000000013 | RDKit |
| 2.908 | RDKit | |
| 2.72 | chempirical lib | |
| Molar Refractivity | 41.44850000000002 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2222 | RDKit |
| 0.22 | chempirical lib | |
| Exact Mass | 188.044899504 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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200 ppm
180
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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.
External Resources
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MW = 188.15 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C9H7F3O.
