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Molecule
2,2-Dichloroacetophenone
CAS: 2648-61-5 · C8H6Cl2O
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 2648-61-5
- Molecular Formula
- C8H6Cl2O
- Molecular Mass
- 189.04 g/mol
Identifiers
CAS Registry Number
2648-61-5
SMILES
O=C(c1ccccc1)C(Cl)Cl
InChI Key
CERJZAHSUZVMCH-UHFFFAOYSA-N
InChI
InChI=1S/C8H6Cl2O/c9-8(10)7(11)6-4-2-1-3-5-6/h1-5,8H
Names and Synonyms
- 2,2-Dichloroacetophenone Synonym
- Ethanone, 2,2-dichloro-1-phenyl- Synonym
- Acetophenone, 2,2-dichloro- Synonym
- 2,2-Dichloro-1-phenylethanone Synonym
- ω,ω-Dichloroacetophenone Synonym
- α,α-Dichloroacetophenone Synonym
- 2,2-Dichloroacetophenone Synonym
- Phenacylidene dichloride Synonym
- NSC 53617 Synonym
- 2,2-Dichloro-1-phenylethan-1-one Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 189.04 g/mol | CAS Common Chemistry |
| 189.04099999999997 g/mol | RDKit | |
| 189.041 g/mol | RDKit | |
| 189.035 g/mol | chempirical lib | |
| Density | 1.34 g/cm³ | CAS Common Chemistry |
| 1.3392 g/cm3 @ 20 °C | CAS Common Chemistry | |
| Boiling Point | 249 °C | CAS Common Chemistry |
| Canonical SMILES | O=C(C=1C=CC=CC1)C(Cl)Cl | CAS Common Chemistry |
| InChI | InChI=1S/C8H6Cl2O/c9-8(10)7(11)6-4-2-1-3-5-6/h1-5,8H | CAS Common Chemistry |
| InChI Key | InChIKey=CERJZAHSUZVMCH-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 20.5 °C | CAS Common Chemistry |
| Name | 2,2-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 | 2.673000000000001 | RDKit |
| 2.673 | RDKit | |
| 2.59 | chempirical lib | |
| Molar Refractivity | 46.266500000000015 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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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
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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Quick conversion
MW = 189.04 g/mol; density = 1.340 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H6Cl2O.
