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[2-Fluoro-4-(Trifluoromethyl)Phenyl]Phenylmethanone
CAS: 207974-08-1 | C14H8F4O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
207974-08-1
Molecular Formula:
C14H8F4O
Molecular Mass:
268.21 g/mol
Names and Synonyms:
[2-Fluoro-4-(Trifluoromethyl)Phenyl]Phenylmethanone
Methanone, [2-fluoro-4-(trifluoromethyl)phenyl]phenyl-
[2-Fluoro-4-(trifluoromethyl)phenyl]phenylmethanone
2-Fluoro-4-(trifluoromethyl)benzophenone
Identifiers:
SMILES:
O=C(c1ccccc1)c1ccc(C(F)(F)F)cc1F
InChI:
InChI=1S/C14H8F4O/c15-12-8-10(14(16,17)18)6-7-11(12)13(19)9-4-2-1-3-5-9/h1-8H
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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20
0 ppm
| 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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 268.21 g/mol | CAS Common Chemistry |
| 268.20899999999995 g/mol | RDKit | |
| 268.051127756 g/mol | RDKit | |
| Canonical SMILES | O=C(C=1C=CC=CC1)C2=CC=C(C=C2F)C(F)(F)F | CAS Common Chemistry |
| InChI | InChI=1S/C14H8F4O/c15-12-8-10(14(16,17)18)6-7-11(12)13(19)9-4-2-1-3-5-9/h1-8H | CAS Common Chemistry |
| InChI Key | InChIKey=VXVJVWCUWZLUIJ-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | [2-Fluoro-4-(trifluoromethyl)phenyl]phenylmethanone | CAS Common Chemistry |
| Heavy Atom Count | 19 | 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 | 4.075500000000002 | RDKit |
| Molar Refractivity | 61.276500000000006 | RDKit |
