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4-(Trifluoromethyl)Acetophenone
CAS: 709-63-7 | C9H7F3O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
709-63-7
Molecular Formula:
C9H7F3O
Molecular Mass:
188.15 g/mol
Names and Synonyms:
4-(Trifluoromethyl)Acetophenone
Ethanone, 1-[4-(trifluoromethyl)phenyl]-
Acetophenone, 4′-(trifluoromethyl)-
1-[4-(Trifluoromethyl)phenyl]ethanone
4-(Trifluoromethyl)acetophenone
p-(Trifluoromethyl)acetophenone
4′-(Trifluoromethyl)acetophenone
(4-Trifluoromethylphenyl) methyl ketone
1-[4-(Trifluoromethyl)phenyl]-1-ethanone
NSC 88346
1-Acetyl-4-(trifluoromethyl)benzene
Methyl 4-trifluoromethylphenyl ketone
4-Acetylbenzotrifluoride
Identifiers:
SMILES:
CC(=O)c1ccc(C(F)(F)F)cc1
InChI:
InChI=1S/C9H7F3O/c1-6(13)7-2-4-8(5-3-7)9(10,11)12/h2-5H,1H3
Key Properties
Boiling Point
79.5 °C
CAS Common Chemistry
Melting Point
31 °C
CAS Common Chemistry
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 | 188.15 g/mol | CAS Common Chemistry |
| 188.14799999999997 g/mol | RDKit | |
| 188.044899504 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 |
| Molar Refractivity | 41.44850000000002 | RDKit |
