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2,2,2-Trifluoro-1-Phenylethanone
CAS: 434-45-7 | C8H5F3O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
434-45-7
Molecular Formula:
C8H5F3O
Molecular Mass:
174.12 g/mol
Names and Synonyms:
2,2,2-Trifluoro-1-Phenylethanone
Ethanone, 2,2,2-trifluoro-1-phenyl-
Acetophenone, 2,2,2-trifluoro-
2,2,2-Trifluoro-1-phenylethanone
2,2,2-Trifluoroacetophenone
Phenyl trifluoromethyl ketone
Trifluoromethyl phenyl ketone
α,α,α-Trifluoroacetophenone
ω,ω,ω-Trifluoroacetophenone
2,2,2-Trifluoro-1-phenyl-1-ethanone
NSC 42752
(Trifluoroacetyl)benzene
1-Phenyl-2,2,2-trifluoro-ethanone
1-Phenyl-α,α,α-trifluoroethanone
Identifiers:
SMILES:
O=C(c1ccccc1)C(F)(F)F
InChI:
InChI=1S/C8H5F3O/c9-8(10,11)7(12)6-4-2-1-3-5-6/h1-5H
Key Properties
Boiling Point
153 °C
CAS Common Chemistry
Melting Point
-40 °C
CAS Common Chemistry
Density
1.28 g/cm³
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 | 174.12 g/mol | CAS Common Chemistry |
| 174.12099999999995 g/mol | RDKit | |
| 174.02924944 g/mol | RDKit | |
| Density | 1.28 g/cm³ | CAS Common Chemistry |
| 1.279 g/cm3 @ Temp: 20 °C | CAS Common Chemistry | |
| Boiling Point | 153 °C | CAS Common Chemistry |
| Canonical SMILES | O=C(C=1C=CC=CC1)C(F)(F)F | CAS Common Chemistry |
| InChI | InChI=1S/C8H5F3O/c9-8(10,11)7(12)6-4-2-1-3-5-6/h1-5H | CAS Common Chemistry |
| InChI Key | InChIKey=KZJRKRQSDZGHEC-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | -40 °C | CAS Common Chemistry |
| Name | 2,2,2-Trifluoro-1-phenylethanone | 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 | 2.4316000000000004 | RDKit |
| Molar Refractivity | 36.82750000000001 | RDKit |
