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1-[3,5-Bis(Trifluoromethyl)Phenyl]-1-Propanone
CAS: 85068-34-4 | C11H8F6O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
85068-34-4
Molecular Formula:
C11H8F6O
Molecular Mass:
270.17 g/mol
Names and Synonyms:
1-[3,5-Bis(Trifluoromethyl)Phenyl]-1-Propanone
1-Propanone, 1-[3,5-bis(trifluoromethyl)phenyl]-
1-[3,5-Bis(trifluoromethyl)phenyl]-1-propanone
3′,5′-Bistrifluoromethylpropiophenone
1-[3,5-Bis(trifluoromethyl)phenyl]propan-1-one
Identifiers:
SMILES:
CCC(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChI:
InChI=1S/C11H8F6O/c1-2-9(18)6-3-7(10(12,13)14)5-8(4-6)11(15,16)17/h3-5H,2H2,1H3
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 | 270.17 g/mol | CAS Common Chemistry |
| 270.17199999999997 g/mol | RDKit | |
| 270.047934196 g/mol | RDKit | |
| Canonical SMILES | O=C(C=1C=C(C=C(C1)C(F)(F)F)C(F)(F)F)CC | CAS Common Chemistry |
| InChI | InChI=1S/C11H8F6O/c1-2-9(18)6-3-7(10(12,13)14)5-8(4-6)11(15,16)17/h3-5H,2H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=VLRWCHKOSBUGMB-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1-[3,5-Bis(trifluoromethyl)phenyl]-1-propanone | 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 | 1 | RDKit |
| Topological Polar Surface Area | 17.07 Ų | RDKit |
| LogP | 4.316900000000001 | RDKit |
| Molar Refractivity | 51.06750000000002 | RDKit |
