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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
Names and Synonyms:
2,2-Dichloro-1-(2,4-Dichlorophenyl)Ethanone
Ethanone, 2,2-dichloro-1-(2,4-dichlorophenyl)-
Acetophenone, 2,2,2′,4′-tetrachloro-
2,2-Dichloro-1-(2,4-dichlorophenyl)ethanone
2,2,2′,4′-Tetrachloroacetophenone
2,4-Dichlorophenacylidene dichloride
α,α,2′,4′-Tetrachloroacetophenone
NSC 81222
2,2-Dichloro-1-(2,4-dichlorophenyl)ethan-1-one
Identifiers:
SMILES:
O=C(c1ccc(Cl)cc1Cl)C(Cl)Cl
InChI:
InChI=1S/C8H4Cl4O/c9-4-1-2-5(6(10)3-4)7(13)8(11)12/h1-3,8H
Key Properties
Boiling Point
94 °C @ Press: 0.2 Torr
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 257.93 g/mol | CAS Common Chemistry |
| 257.93100000000004 g/mol | RDKit | |
| 255.901625468 g/mol | RDKit | |
| Boiling Point | 94 °C @ Press: 0.2 Torr | CAS Common Chemistry |
| 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 |
| Molar Refractivity | 56.28650000000002 | RDKit |
