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3′,4′-Dichloroacetophenone
CAS: 2642-63-9 | C8H6Cl2O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
2642-63-9
Molecular Formula:
C8H6Cl2O
Molecular Mass:
189.04 g/mol
Names and Synonyms:
3′,4′-Dichloroacetophenone
Ethanone, 1-(3,4-dichlorophenyl)-
Acetophenone, 3′,4′-dichloro-
1-(3,4-Dichlorophenyl)ethanone
3′,4′-Dichloroacetophenone
NSC 403673
3′,4′-Dichlorohypnone
1-(3,4-Dichlorophenyl)ethan-1-one
Identifiers:
SMILES:
CC(=O)c1ccc(Cl)c(Cl)c1
InChI:
InChI=1S/C8H6Cl2O/c1-5(11)6-2-3-7(9)8(10)4-6/h2-4H,1H3
Key Properties
Boiling Point
135 °C @ Press: 12 Torr
CAS Common Chemistry
Melting Point
76 °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 | 135 °C @ Press: 12 Torr | CAS Common Chemistry |
| Canonical SMILES | O=C(C1=CC=C(Cl)C(Cl)=C1)C | CAS Common Chemistry |
| InChI | InChI=1S/C8H6Cl2O/c1-5(11)6-2-3-7(9)8(10)4-6/h2-4H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=WBPAOUHWPONFEQ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 76 °C | CAS Common Chemistry |
| Name | 3′,4′-Dichloroacetophenone | 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 |
