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Molecule
1-(3,5-Dichlorophenyl)-2,2,2-Trifluoroethanone
CAS: 130336-16-2 · C8H3Cl2F3O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 130336-16-2
- Molecular Formula
- C8H3Cl2F3O
- Molecular Mass
- 243.01 g/mol
Identifiers
CAS Registry Number
130336-16-2
SMILES
O=C(c1cc(Cl)cc(Cl)c1)C(F)(F)F
InChI Key
DZDSQRPDUCSOQV-UHFFFAOYSA-N
InChI
InChI=1S/C8H3Cl2F3O/c9-5-1-4(2-6(10)3-5)7(14)8(11,12)13/h1-3H
Names and Synonyms
- 1-(3,5-Dichlorophenyl)-2,2,2-Trifluoroethanone Systematic Name
- Ethanone, 1-(3,5-dichlorophenyl)-2,2,2-trifluoro- Synonym
- 1-(3,5-Dichlorophenyl)-2,2,2-trifluoroethanone Synonym
- 1-(3′,5′-Dichlorophenyl)-2,2,2-trifluoroethanone Synonym
- 3′,5′-Dichloro-2,2,2-trifluoroacetophenone Synonym
- 2,2,2-Trifluoro-1-(3,5-dichlorophenyl)ethanone Synonym
- (3,5-Dichlorophenyl)-2,2,2-trifluoro-ethanone Synonym
- 1-(3,5-Dichlorophenyl)-2,2,2-trifluoroethan-1-one Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 243.01 g/mol | CAS Common Chemistry |
| 243.01099999999997 g/mol | RDKit | |
| 243.011 g/mol | RDKit | |
| 243.005 g/mol | chempirical lib | |
| Canonical SMILES | O=C(C=1C=C(Cl)C=C(Cl)C1)C(F)(F)F | CAS Common Chemistry |
| InChI | InChI=1S/C8H3Cl2F3O/c9-5-1-4(2-6(10)3-5)7(14)8(11,12)13/h1-3H | CAS Common Chemistry |
| InChI Key | InChIKey=DZDSQRPDUCSOQV-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1-(3,5-Dichlorophenyl)-2,2,2-trifluoroethanone | CAS Common Chemistry |
| Heavy Atom Count | 14 | 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 | 3.7384000000000004 | RDKit |
| 3.7384 | RDKit | |
| 3.46 | chempirical lib | |
| Molar Refractivity | 46.847500000000004 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.125 | RDKit |
| 0.12 | chempirical lib | |
| Exact Mass | 241.951304736 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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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.
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MW = 243.01 g/mol. Edit any field — others recompute live.
