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2,2-Dichloroacetophenone
CAS: 2648-61-5 | C8H6Cl2O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
2648-61-5
Molecular Formula:
C8H6Cl2O
Molecular Mass:
189.04 g/mol
Names and Synonyms:
2,2-Dichloroacetophenone
Ethanone, 2,2-dichloro-1-phenyl-
Acetophenone, 2,2-dichloro-
2,2-Dichloro-1-phenylethanone
ω,ω-Dichloroacetophenone
α,α-Dichloroacetophenone
2,2-Dichloroacetophenone
Phenacylidene dichloride
NSC 53617
2,2-Dichloro-1-phenylethan-1-one
Identifiers:
SMILES:
O=C(c1ccccc1)C(Cl)Cl
InChI:
InChI=1S/C8H6Cl2O/c9-8(10)7(11)6-4-2-1-3-5-6/h1-5,8H
Key Properties
Boiling Point
249 °C
CAS Common Chemistry
Melting Point
20.5 °C
CAS Common Chemistry
Density
1.34 g/cm³
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 |
| 189.04099999999997 g/mol | RDKit | |
| 187.979570172 g/mol | RDKit | |
| Density | 1.34 g/cm³ | CAS Common Chemistry |
| 1.3392 g/cm3 @ Temp: 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 |
| Molar Refractivity | 46.266500000000015 | RDKit |
