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Molecule
2,2-Dichloro-1-(2,4-Dichlorophenyl)Ethanone
CAS: 2274-66-0 · C8H4Cl4O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 2274-66-0
- Molecular Formula
- C8H4Cl4O
- Molecular Mass
- 257.93 g/mol
Identifiers
CAS Registry Number
2274-66-0
SMILES
O=C(c1ccc(Cl)cc1Cl)C(Cl)Cl
InChI Key
LRXWJPURTZCTEH-UHFFFAOYSA-N
InChI
InChI=1S/C8H4Cl4O/c9-4-1-2-5(6(10)3-4)7(13)8(11)12/h1-3,8H
Names and Synonyms
- 2,2-Dichloro-1-(2,4-Dichlorophenyl)Ethanone Systematic Name
- Ethanone, 2,2-dichloro-1-(2,4-dichlorophenyl)- Synonym
- Acetophenone, 2,2,2′,4′-tetrachloro- Synonym
- 2,2-Dichloro-1-(2,4-dichlorophenyl)ethanone Synonym
- 2,2,2′,4′-Tetrachloroacetophenone Synonym
- 2,4-Dichlorophenacylidene dichloride Synonym
- α,α,2′,4′-Tetrachloroacetophenone Synonym
- NSC 81222 Synonym
- 2,2-Dichloro-1-(2,4-dichlorophenyl)ethan-1-one Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 257.93 g/mol | CAS Common Chemistry |
| 257.93100000000004 g/mol | RDKit | |
| 257.931 g/mol | RDKit | |
| 257.919 g/mol | chempirical lib | |
| Canonical SMILES | O=C(C1=CC=C(Cl)C=C1Cl)C(Cl)Cl | CAS Common Chemistry |
| InChI | InChI=1S/C8H4Cl4O/c9-4-1-2-5(6(10)3-4)7(13)8(11)12/h1-3,8H | CAS Common Chemistry |
| InChI Key | InChIKey=LRXWJPURTZCTEH-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2,2-Dichloro-1-(2,4-dichlorophenyl)ethanone | CAS Common Chemistry |
| Heavy Atom Count | 13 | 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 | 3.979800000000001 | RDKit |
| 3.9798 | RDKit | |
| 3.72 | chempirical lib | |
| Molar Refractivity | 56.28650000000002 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.125 | RDKit |
| 0.12 | chempirical lib | |
| Exact Mass | 255.901625468 g/mol | RDKit |
| Boiling Point | 94 °C @ 0.2 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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| Shift (ppm) | DEPT | Assignment |
|---|
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 = 257.93 g/mol. Edit any field — others recompute live.
