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3-(Trifluoromethyl)Benzophenone
CAS: 728-81-4 | C14H9F3O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
728-81-4
Molecular Formula:
C14H9F3O
Molecular Mass:
250.22 g/mol
Names and Synonyms:
3-(Trifluoromethyl)Benzophenone
Methanone, phenyl[3-(trifluoromethyl)phenyl]-
Benzophenone, 3-(trifluoromethyl)-
Phenyl[3-(trifluoromethyl)phenyl]methanone
3-(Trifluoromethyl)benzophenone
m-(Trifluoromethyl)benzophenone
Phenyl(3-(trifluoromethyl)phenyl)methanone
Identifiers:
SMILES:
O=C(c1ccccc1)c1cccc(C(F)(F)F)c1
InChI:
InChI=1S/C14H9F3O/c15-14(16,17)12-8-4-7-11(9-12)13(18)10-5-2-1-3-6-10/h1-9H
Key Properties
Boiling Point
122 °C
CAS Common Chemistry
Melting Point
52.5 °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 | 250.22 g/mol | CAS Common Chemistry |
| 250.21899999999997 g/mol | RDKit | |
| 250.060549568 g/mol | RDKit | |
| Boiling Point | 122 °C | CAS Common Chemistry |
| Canonical SMILES | O=C(C=1C=CC=CC1)C2=CC=CC(=C2)C(F)(F)F | CAS Common Chemistry |
| InChI | InChI=1S/C14H9F3O/c15-14(16,17)12-8-4-7-11(9-12)13(18)10-5-2-1-3-6-10/h1-9H | CAS Common Chemistry |
| InChI Key | InChIKey=IOXDAYKKVHAKSX-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 52.5 °C | CAS Common Chemistry |
| Name | 3-(Trifluoromethyl)benzophenone | CAS Common Chemistry |
| Heavy Atom Count | 18 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 17.07 Ų | RDKit |
| LogP | 3.9364000000000017 | RDKit |
| Molar Refractivity | 61.318500000000014 | RDKit |
