Back to Search
1-(2,3,6-Trifluorophenyl)Ethanone
CAS: 208173-22-2 | C8H5F3O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
208173-22-2
Molecular Formula:
C8H5F3O
Molecular Mass:
174.12 g/mol
Names and Synonyms:
1-(2,3,6-Trifluorophenyl)Ethanone
Ethanone, 1-(2,3,6-trifluorophenyl)-
1-(2,3,6-Trifluorophenyl)ethanone
2′,3′,6′-Trifluoroacetophenone
1-(2,3,6-Trifluorophenyl)ethan-1-one
Identifiers:
SMILES:
CC(=O)c1c(F)ccc(F)c1F
InChI:
InChI=1S/C8H5F3O/c1-4(12)7-5(9)2-3-6(10)8(7)11/h2-3H,1H3
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 | 174.12 g/mol | CAS Common Chemistry |
| 174.12099999999995 g/mol | RDKit | |
| 174.02924944 g/mol | RDKit | |
| Canonical SMILES | O=C(C=1C(F)=CC=C(F)C1F)C | CAS Common Chemistry |
| InChI | InChI=1S/C8H5F3O/c1-4(12)7-5(9)2-3-6(10)8(7)11/h2-3H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=INDGVPJYDRJJPJ-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1-(2,3,6-Trifluorophenyl)ethanone | CAS Common Chemistry |
| Heavy Atom Count | 12 | 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 | 2.3065000000000007 | RDKit |
| Molar Refractivity | 36.32050000000002 | RDKit |
