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Molecule
1-(3,5-Dichloro-4-Fluorophenyl)-2,2,2-Trifluoroethanone
CAS: 1190865-44-1 · C8H2Cl2F4O
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 1190865-44-1
- Molecular Formula
- C8H2Cl2F4O
- Molecular Mass
- 261.00 g/mol
Identifiers
CAS Registry Number
1190865-44-1
SMILES
O=C(c1cc(Cl)c(F)c(Cl)c1)C(F)(F)F
InChI Key
NSWPERXXSPCRCT-UHFFFAOYSA-N
InChI
InChI=1S/C8H2Cl2F4O/c9-4-1-3(2-5(10)6(4)11)7(15)8(12,13)14/h1-2H
Names and Synonyms
- 1-(3,5-Dichloro-4-Fluorophenyl)-2,2,2-Trifluoroethanone Systematic Name
- Ethanone, 1-(3,5-dichloro-4-fluorophenyl)-2,2,2-trifluoro- Synonym
- 1-(3,5-Dichloro-4-fluorophenyl)-2,2,2-trifluoroethanone Synonym
- 2,2,2-Trifluoro-1-(3,5-dichloro-4-fluorophenyl)ethanone Synonym
- 1-(3,5-Dichloro-4-fluorophenyl)-2,2,2-trifluoroethan-1-one Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 261.00 g/mol | CAS Common Chemistry |
| 261.001 g/mol | RDKit | |
| 260.995 g/mol | chempirical lib | |
| Canonical SMILES | O=C(C1=CC(Cl)=C(F)C(Cl)=C1)C(F)(F)F | CAS Common Chemistry |
| InChI | InChI=1S/C8H2Cl2F4O/c9-4-1-3(2-5(10)6(4)11)7(15)8(12,13)14/h1-2H | CAS Common Chemistry |
| InChI Key | InChIKey=NSWPERXXSPCRCT-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1-(3,5-Dichloro-4-fluorophenyl)-2,2,2-trifluoroethanone | CAS Common Chemistry |
| Heavy Atom Count | 15 | 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 | 3.8775000000000004 | RDKit |
| 3.8775 | RDKit | |
| 3.75 | chempirical lib | |
| Molar Refractivity | 46.8055 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.125 | RDKit |
| 0.12 | chempirical lib | |
| Exact Mass | 259.941882924 g/mol | RDKit |
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 |
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200 ppm
180
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| 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.
External Resources
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MW = 261.00 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H2Cl2F4O.
