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Molecule
1-[2,6-Dichloro-4-(Trifluoromethyl)Phenyl]Ethanone
CAS: 175205-88-6 · C9H5Cl2F3O
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 175205-88-6
- Molecular Formula
- C9H5Cl2F3O
- Molecular Mass
- 257.04 g/mol
Identifiers
CAS Registry Number
175205-88-6
SMILES
CC(=O)c1c(Cl)cc(C(F)(F)F)cc1Cl
InChI Key
NREOBJSTBKEWNY-UHFFFAOYSA-N
InChI
InChI=1S/C9H5Cl2F3O/c1-4(15)8-6(10)2-5(3-7(8)11)9(12,13)14/h2-3H,1H3
Names and Synonyms
- 1-[2,6-Dichloro-4-(Trifluoromethyl)Phenyl]Ethanone Synonym
- Ethanone, 1-[2,6-dichloro-4-(trifluoromethyl)phenyl]- Synonym
- 1-[2,6-Dichloro-4-(trifluoromethyl)phenyl]ethanone Synonym
- 2,6-Dichloro-4-(trifluoromethyl)acetophenone Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 257.04 g/mol | CAS Common Chemistry |
| 257.03799999999995 g/mol | RDKit | |
| 257.038 g/mol | RDKit | |
| 257.032 g/mol | chempirical lib | |
| Canonical SMILES | O=C(C1=C(Cl)C=C(C=C1Cl)C(F)(F)F)C | CAS Common Chemistry |
| InChI | InChI=1S/C9H5Cl2F3O/c1-4(15)8-6(10)2-5(3-7(8)11)9(12,13)14/h2-3H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=NREOBJSTBKEWNY-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1-[2,6-Dichloro-4-(trifluoromethyl)phenyl]ethanone | 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 | 4.214800000000001 | RDKit |
| 4.2148 | RDKit | |
| 3.85 | chempirical lib | |
| Molar Refractivity | 51.46850000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2222 | RDKit |
| 0.22 | chempirical lib | |
| Exact Mass | 255.9669548 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.
External Resources
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MW = 257.04 g/mol. Edit any field — others recompute live.
