Back to Search
1-(4-Chlorophenyl)-2,2,2-Trifluoroethanone
CAS: 321-37-9 | C8H4ClF3O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
321-37-9
Molecular Formula:
C8H4ClF3O
Molecular Mass:
208.57 g/mol
Names and Synonyms:
1-(4-Chlorophenyl)-2,2,2-Trifluoroethanone
Ethanone, 1-(4-chlorophenyl)-2,2,2-trifluoro-
Acetophenone, 4′-chloro-2,2,2-trifluoro-
1-(4-Chlorophenyl)-2,2,2-trifluoroethanone
p-Chloro-α,α,α-trifluoroacetophenone
4′-Chloro-α,α,α-trifluoroacetophenone
α,α,α-Trifluoro-p-chloroacetophenone
p-Chlorophenyl trifluoromethyl ketone
Trifluoromethyl 4-chlorophenyl ketone
4′-Chloro-2,2,2-trifluoroacetophenone
4-Chlorophenyl trifluoromethyl ketone
NSC 405747
2,2,2-Trifluoro-4′-chloroacetophenone
1-Chloro-4-(trifluoroacetyl)benzene
4-Chloro-α,α,α-trifluoroacetophenone
2,2,2-Trifluoro-1-(4-chlorophenyl)ethanone
1-(4-Chlorophenyl)-2,2,2-trifluoro-1-ethanone
1-(4-Chlorophenyl)-2,2,2-trifluoroethan-1-one
Identifiers:
SMILES:
O=C(c1ccc(Cl)cc1)C(F)(F)F
InChI:
InChI=1S/C8H4ClF3O/c9-6-3-1-5(2-4-6)7(13)8(10,11)12/h1-4H
Key Properties
Boiling Point
180-183 °C @ Press: 760 Torr
CAS Common Chemistry
Melting Point
26 °C @ Solvent: Ligroine
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 | 208.57 g/mol | CAS Common Chemistry |
| 208.56599999999997 g/mol | RDKit | |
| 207.990277088 g/mol | RDKit | |
| Boiling Point | 180-183 °C @ Press: 760 Torr | CAS Common Chemistry |
| Canonical SMILES | O=C(C1=CC=C(Cl)C=C1)C(F)(F)F | CAS Common Chemistry |
| InChI | InChI=1S/C8H4ClF3O/c9-6-3-1-5(2-4-6)7(13)8(10,11)12/h1-4H | CAS Common Chemistry |
| InChI Key | InChIKey=DYPQUENOGZXOGE-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 26 °C @ Solvent: Ligroine | CAS Common Chemistry |
| Name | 1-(4-Chlorophenyl)-2,2,2-trifluoroethanone | CAS Common Chemistry |
| Heavy Atom Count | 13 | 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 | 3.085 | RDKit |
| Molar Refractivity | 41.837500000000006 | RDKit |
