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2,4′-Dichloroacetophenone
CAS: 937-20-2 | C8H6Cl2O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
937-20-2
Molecular Formula:
C8H6Cl2O
Molecular Mass:
189.04 g/mol
Names and Synonyms:
2,4′-Dichloroacetophenone
Ethanone, 2-chloro-1-(4-chlorophenyl)-
Acetophenone, 2,4′-dichloro-
2-Chloro-1-(4-chlorophenyl)ethanone
p-Chlorophenacyl chloride
α-Chloro-p-chloroacetophenone
ω-Chloro-p-chloroacetophenone
2,4′-Dichloroacetophenone
4-Chlorophenacyl chloride
Chloromethyl 4-chlorophenyl ketone
2-Chloro-1-(4-chlorophenyl)-1-ethanone
1-(4-Chlorophenyl)-2-chloroethanone
2-Chloro-4′-chloroacetophenone
NSC 41669
α-Chloro-4-chloroacetophenone
2-Chloro-1-(4′-chlorophenyl)-ethanone
Identifiers:
SMILES:
O=C(CCl)c1ccc(Cl)cc1
InChI:
InChI=1S/C8H6Cl2O/c9-5-8(11)6-1-3-7(10)4-2-6/h1-4H,5H2
Key Properties
Boiling Point
270 °C
CAS Common Chemistry
Melting Point
101.5 °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 |
| 189.041 g/mol | RDKit | |
| 187.979570172 g/mol | RDKit | |
| Boiling Point | 270 °C | CAS Common Chemistry |
| Canonical SMILES | O=C(C1=CC=C(Cl)C=C1)CCl | CAS Common Chemistry |
| InChI | InChI=1S/C8H6Cl2O/c9-5-8(11)6-1-3-7(10)4-2-6/h1-4H,5H2 | CAS Common Chemistry |
| InChI Key | InChIKey=FWDFNLVLIXAOMX-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 101.5 °C | CAS Common Chemistry |
| Name | 2,4′-Dichloroacetophenone | CAS Common Chemistry |
| Heavy Atom Count | 11 | 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 | 2.7615000000000007 | RDKit |
| Molar Refractivity | 46.50250000000002 | RDKit |
