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2-Chloro-1-(3,4-Dichlorophenyl)Ethanone
CAS: 42981-08-8 | C8H5Cl3O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
42981-08-8
Molecular Formula:
C8H5Cl3O
Molecular Mass:
223.49 g/mol
Names and Synonyms:
2-Chloro-1-(3,4-Dichlorophenyl)Ethanone
Ethanone, 2-chloro-1-(3,4-dichlorophenyl)-
Acetophenone, 2,3′,4′-trichloro-
2-Chloro-1-(3,4-dichlorophenyl)ethanone
2,3′,4′-Trichloroacetophenone
NSC 243689
2-Chloro-3′,4′-dichloroacetophenone
3,4-Dichlorophenacyl chloride
2-Chloro-1-(3,4-dichlorophenyl)ethan-1-one
Identifiers:
SMILES:
O=C(CCl)c1ccc(Cl)c(Cl)c1
InChI:
InChI=1S/C8H5Cl3O/c9-4-8(12)5-1-2-6(10)7(11)3-5/h1-3H,4H2
Key Properties
Boiling Point
171-173 °C @ Press: 15 Torr
CAS Common Chemistry
Melting Point
44 °C
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 | 223.49 g/mol | CAS Common Chemistry |
| 223.486 g/mol | RDKit | |
| 221.94059782 g/mol | RDKit | |
| Boiling Point | 171-173 °C @ Press: 15 Torr | CAS Common Chemistry |
| Canonical SMILES | O=C(C1=CC=C(Cl)C(Cl)=C1)CCl | CAS Common Chemistry |
| InChI | InChI=1S/C8H5Cl3O/c9-4-8(12)5-1-2-6(10)7(11)3-5/h1-3H,4H2 | CAS Common Chemistry |
| InChI Key | InChIKey=BYTZWANJVUAPNO-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 44 °C | CAS Common Chemistry |
| Name | 2-Chloro-1-(3,4-dichlorophenyl)ethanone | 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 |
| Molar Refractivity | 51.51250000000002 | RDKit |
