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Molecule
2,2′,4′-Trichloroacetophenone
CAS: 4252-78-2 · C8H5Cl3O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 4252-78-2
- Molecular Formula
- C8H5Cl3O
- Molecular Mass
- 223.49 g/mol
Identifiers
CAS Registry Number
4252-78-2
SMILES
O=C(CCl)c1ccc(Cl)cc1Cl
InChI Key
VYWPPRLJNVHPEU-UHFFFAOYSA-N
InChI
InChI=1S/C8H5Cl3O/c9-4-8(12)6-2-1-5(10)3-7(6)11/h1-3H,4H2
Names and Synonyms
- 2,2′,4′-Trichloroacetophenone Synonym
- Ethanone, 2-chloro-1-(2,4-dichlorophenyl)- Synonym
- Acetophenone, 2,2′,4′-trichloro- Synonym
- 2-Chloro-1-(2,4-dichlorophenyl)ethanone Synonym
- 2,4-Dichlorophenacyl chloride Synonym
- 2,2′,4′-Trichloroacetophenone Synonym
- α,2,4-Trichloroacetophenone Synonym
- ω-Chloro-2,4-dichloroacetophenone Synonym
- 2,4,2′-Trichloroacetophenone Synonym
- Chloromethyl 2,4-dichlorophenyl ketone Synonym
- 2-Chloro-1-(2′,4′-dichlorophenyl)ethanone Synonym
- 2-Chloro-1-(2,4-dichlorophenyl)ethan-1-one Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 223.49 g/mol | CAS Common Chemistry |
| 223.486 g/mol | RDKit | |
| 223.477 g/mol | chempirical lib | |
| Canonical SMILES | O=C(C1=CC=C(Cl)C=C1Cl)CCl | CAS Common Chemistry |
| InChI | InChI=1S/C8H5Cl3O/c9-4-8(12)6-2-1-5(10)3-7(6)11/h1-3H,4H2 | CAS Common Chemistry |
| InChI Key | InChIKey=VYWPPRLJNVHPEU-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 57 °C | CAS Common Chemistry |
| Name | 2,2′,4′-Trichloroacetophenone | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 17.07 Ų | RDKit |
| LogP | 3.414900000000001 | RDKit |
| 3.4149 | RDKit | |
| 3.16 | chempirical lib | |
| Molar Refractivity | 51.51250000000002 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.125 | RDKit |
| 0.12 | chempirical lib | |
| Exact Mass | 221.94059782 g/mol | RDKit |
| Boiling Point | 130-135 °C @ 4 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
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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 = 223.49 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H5Cl3O.
