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Molecule
3′,4′-Dichloroacetophenone
CAS: 2642-63-9 · C8H6Cl2O
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 2642-63-9
- Molecular Formula
- C8H6Cl2O
- Molecular Mass
- 189.04 g/mol
Identifiers
CAS Registry Number
2642-63-9
SMILES
CC(=O)c1ccc(Cl)c(Cl)c1
InChI Key
WBPAOUHWPONFEQ-UHFFFAOYSA-N
InChI
InChI=1S/C8H6Cl2O/c1-5(11)6-2-3-7(9)8(10)4-6/h2-4H,1H3
Names and Synonyms
- 3′,4′-Dichloroacetophenone Synonym
- Ethanone, 1-(3,4-dichlorophenyl)- Synonym
- Acetophenone, 3′,4′-dichloro- Synonym
- 1-(3,4-Dichlorophenyl)ethanone Synonym
- 3′,4′-Dichloroacetophenone Synonym
- NSC 403673 Synonym
- 3′,4′-Dichlorohypnone Synonym
- 1-(3,4-Dichlorophenyl)ethan-1-one Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 189.04 g/mol | CAS Common Chemistry |
| 189.041 g/mol | RDKit | |
| 189.035 g/mol | chempirical lib | |
| 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 |
| 3.196 | RDKit | |
| Molar Refractivity | 46.46650000000002 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.125 | RDKit |
| 0.12 | chempirical lib | |
| Exact Mass | 187.979570172 g/mol | RDKit |
| Boiling Point | 135 °C @ 12 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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0 ppm
| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
External Resources
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MW = 189.04 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H6Cl2O.
