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Molecule
1-[3-Chloro-5-(Trifluoromethyl)Phenyl]-2,2,2-Trifluoroethanone
CAS: 1125812-58-9 · C9H3ClF6O
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 1125812-58-9
- Molecular Formula
- C9H3ClF6O
- Molecular Mass
- 276.56 g/mol
Identifiers
CAS Registry Number
1125812-58-9
SMILES
O=C(c1cc(Cl)cc(C(F)(F)F)c1)C(F)(F)F
InChI Key
KPHAJQJWTSUTQU-UHFFFAOYSA-N
InChI
InChI=1S/C9H3ClF6O/c10-6-2-4(7(17)9(14,15)16)1-5(3-6)8(11,12)13/h1-3H
Names and Synonyms
- 1-[3-Chloro-5-(Trifluoromethyl)Phenyl]-2,2,2-Trifluoroethanone Systematic Name
- Ethanone, 1-[3-chloro-5-(trifluoromethyl)phenyl]-2,2,2-trifluoro- Synonym
- 1-[3-Chloro-5-(trifluoromethyl)phenyl]-2,2,2-trifluoroethanone Synonym
- 1-[3-Chloro-5-trifluoromethylphenyl]-2,2,2-trifluoroethanone Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 276.56 g/mol | CAS Common Chemistry |
| 276.56299999999993 g/mol | RDKit | |
| 276.563 g/mol | RDKit | |
| Canonical SMILES | O=C(C1=CC(Cl)=CC(=C1)C(F)(F)F)C(F)(F)F | CAS Common Chemistry |
| InChI | InChI=1S/C9H3ClF6O/c10-6-2-4(7(17)9(14,15)16)1-5(3-6)8(11,12)13/h1-3H | CAS Common Chemistry |
| InChI Key | InChIKey=KPHAJQJWTSUTQU-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1-[3-Chloro-5-(trifluoromethyl)phenyl]-2,2,2-trifluoroethanone | CAS Common Chemistry |
| Heavy Atom Count | 17 | 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 | 4.103800000000001 | RDKit |
| 4.1038 | RDKit | |
| 4.15 | chempirical lib | |
| Molar Refractivity | 46.839499999999994 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2222 | RDKit |
| 0.22 | chempirical lib | |
| Exact Mass | 275.977661716 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
External Resources
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MW = 276.56 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C9H3ClF6O.
