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Molecule
1-(4-Chlorophenyl)-2,2,2-Trifluoroethanone
CAS: 321-37-9 · C8H4ClF3O
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 321-37-9
- Molecular Formula
- C8H4ClF3O
- Molecular Mass
- 208.57 g/mol
Identifiers
CAS Registry Number
321-37-9
SMILES
O=C(c1ccc(Cl)cc1)C(F)(F)F
InChI Key
DYPQUENOGZXOGE-UHFFFAOYSA-N
InChI
InChI=1S/C8H4ClF3O/c9-6-3-1-5(2-4-6)7(13)8(10,11)12/h1-4H
Names and Synonyms
- 1-(4-Chlorophenyl)-2,2,2-Trifluoroethanone Systematic Name
- Ethanone, 1-(4-chlorophenyl)-2,2,2-trifluoro- Synonym
- Acetophenone, 4′-chloro-2,2,2-trifluoro- Synonym
- 1-(4-Chlorophenyl)-2,2,2-trifluoroethanone Synonym
- p-Chloro-α,α,α-trifluoroacetophenone Synonym
- 4′-Chloro-α,α,α-trifluoroacetophenone Synonym
- α,α,α-Trifluoro-p-chloroacetophenone Synonym
- p-Chlorophenyl trifluoromethyl ketone Synonym
- Trifluoromethyl 4-chlorophenyl ketone Synonym
- 4′-Chloro-2,2,2-trifluoroacetophenone Synonym
- 4-Chlorophenyl trifluoromethyl ketone Synonym
- NSC 405747 Synonym
- 2,2,2-Trifluoro-4′-chloroacetophenone Synonym
- 1-Chloro-4-(trifluoroacetyl)benzene Synonym
- 4-Chloro-α,α,α-trifluoroacetophenone Synonym
- 2,2,2-Trifluoro-1-(4-chlorophenyl)ethanone Synonym
- 1-(4-Chlorophenyl)-2,2,2-trifluoro-1-ethanone Synonym
- 1-(4-Chlorophenyl)-2,2,2-trifluoroethan-1-one Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 208.57 g/mol | CAS Common Chemistry |
| 208.56599999999997 g/mol | RDKit | |
| 208.566 g/mol | RDKit | |
| 208.563 g/mol | chempirical lib | |
| 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 |
| 2.89 | chempirical lib | |
| Molar Refractivity | 41.837500000000006 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.125 | RDKit |
| 0.12 | chempirical lib | |
| Exact Mass | 207.990277088 g/mol | RDKit |
| Boiling Point | 180-183 °C @ 760 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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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.
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MW = 208.57 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H4ClF3O.
