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Molecule
2,4′-Dichloroacetophenone
CAS: 937-20-2 · C8H6Cl2O
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 937-20-2
- Molecular Formula
- C8H6Cl2O
- Molecular Mass
- 189.04 g/mol
Identifiers
CAS Registry Number
937-20-2
SMILES
O=C(CCl)c1ccc(Cl)cc1
InChI Key
FWDFNLVLIXAOMX-UHFFFAOYSA-N
InChI
InChI=1S/C8H6Cl2O/c9-5-8(11)6-1-3-7(10)4-2-6/h1-4H,5H2
Names and Synonyms
- 2,4′-Dichloroacetophenone Synonym
- Ethanone, 2-chloro-1-(4-chlorophenyl)- Synonym
- Acetophenone, 2,4′-dichloro- Synonym
- 2-Chloro-1-(4-chlorophenyl)ethanone Synonym
- p-Chlorophenacyl chloride Synonym
- α-Chloro-p-chloroacetophenone Synonym
- ω-Chloro-p-chloroacetophenone Synonym
- 2,4′-Dichloroacetophenone Synonym
- 4-Chlorophenacyl chloride Synonym
- Chloromethyl 4-chlorophenyl ketone Synonym
- 2-Chloro-1-(4-chlorophenyl)-1-ethanone Synonym
- 1-(4-Chlorophenyl)-2-chloroethanone Synonym
- 2-Chloro-4′-chloroacetophenone Synonym
- NSC 41669 Synonym
- α-Chloro-4-chloroacetophenone Synonym
- 2-Chloro-1-(4′-chlorophenyl)-ethanone 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 | |
| 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 |
| 2.7615 | RDKit | |
| 2.59 | chempirical lib | |
| Molar Refractivity | 46.50250000000002 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 |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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200 ppm
180
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| 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.
