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Molecule
3′-(Trifluoromethyl)Acetophenone
CAS: 349-76-8 · C9H7F3O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 349-76-8
- Molecular Formula
- C9H7F3O
- Molecular Mass
- 188.15 g/mol
Identifiers
CAS Registry Number
349-76-8
SMILES
CC(=O)c1cccc(C(F)(F)F)c1
InChI Key
ABXGMGUHGLQMAW-UHFFFAOYSA-N
InChI
InChI=1S/C9H7F3O/c1-6(13)7-3-2-4-8(5-7)9(10,11)12/h2-5H,1H3
Names and Synonyms
- 3′-(Trifluoromethyl)Acetophenone Synonym
- Ethanone, 1-[3-(trifluoromethyl)phenyl]- Synonym
- Acetophenone, 3′-(trifluoromethyl)- Synonym
- 1-[3-(Trifluoromethyl)phenyl]ethanone Synonym
- 3′-(Trifluoromethyl)acetophenone Synonym
- m-(Trifluoromethyl)acetophenone Synonym
- 1-[3-(Trifluoromethyl)phenyl]-1-ethanone Synonym
- m-Trifluoromethylphenyl methyl ketone Synonym
- NSC 59177 Synonym
- NSC 81888 Synonym
- 1-[5-(Trifluoromethyl)phenyl]ethanone Synonym
- 3-Trifluoromethylphenyl methyl ketone Synonym
- 3-Trifluoromethyl-1-acetylbenzene Synonym
- Methyl 3-trifluoromethylphenyl ketone Synonym
- 3-Acetylbenzotrifluoride Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 188.15 g/mol | CAS Common Chemistry |
| 188.14799999999994 g/mol | RDKit | |
| 188.148 g/mol | RDKit | |
| Boiling Point | 199 °C | CAS Common Chemistry |
| Canonical SMILES | O=C(C1=CC=CC(=C1)C(F)(F)F)C | CAS Common Chemistry |
| InChI | InChI=1S/C9H7F3O/c1-6(13)7-3-2-4-8(5-7)9(10,11)12/h2-5H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=ABXGMGUHGLQMAW-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 3′-(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...
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
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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.
