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1-(2,3-Dichlorophenyl)Ethanone
CAS: 56041-57-7 | C8H6Cl2O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
56041-57-7
Molecular Formula:
C8H6Cl2O
Molecular Mass:
189.04 g/mol
Names and Synonyms:
1-(2,3-Dichlorophenyl)Ethanone
Ethanone, 1-(2,3-dichlorophenyl)-
1-(2,3-Dichlorophenyl)ethanone
2′,3′-Dichloroacetophenone
2,3-Dichloroacetophenone
1-(2,3-Dichlorophenyl)ethan-1-one
Identifiers:
SMILES:
CC(=O)c1cccc(Cl)c1Cl
InChI:
InChI=1S/C8H6Cl2O/c1-5(11)6-3-2-4-7(9)8(6)10/h2-4H,1H3
Key Properties
Melting Point
125-127 °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 | 189.04 g/mol | CAS Common Chemistry |
| 189.04099999999997 g/mol | RDKit | |
| 187.979570172 g/mol | RDKit | |
| Canonical SMILES | O=C(C=1C=CC=C(Cl)C1Cl)C | CAS Common Chemistry |
| InChI | InChI=1S/C8H6Cl2O/c1-5(11)6-3-2-4-7(9)8(6)10/h2-4H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=KMABBMYSEVZARZ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 125-127 °C | CAS Common Chemistry |
| Name | 1-(2,3-Dichlorophenyl)ethanone | CAS Common Chemistry |
| Heavy Atom Count | 11 | 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 | 3.1960000000000015 | RDKit |
| Molar Refractivity | 46.46650000000002 | RDKit |
