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1-(2,5-Dichlorophenyl)Ethanone
CAS: 2476-37-1 | C8H6Cl2O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
2476-37-1
Molecular Formula:
C8H6Cl2O
Molecular Mass:
189.04 g/mol
Names and Synonyms:
1-(2,5-Dichlorophenyl)Ethanone
Ethanone, 1-(2,5-dichlorophenyl)-
Acetophenone, 2′,5′-dichloro-
1-(2,5-Dichlorophenyl)ethanone
2′,5′-Dichloroacetophenone
NSC 6308
2,5-Chloroacetophenone
1-(2,5-Dichlorophenyl)ethan-1-one
Identifiers:
SMILES:
CC(=O)c1cc(Cl)ccc1Cl
InChI:
InChI=1S/C8H6Cl2O/c1-5(11)7-4-6(9)2-3-8(7)10/h2-4H,1H3
Key Properties
Boiling Point
102-104 °C @ Press: 3 Torr
CAS Common Chemistry
Melting Point
12 °C
CAS Common Chemistry
Density
1.35 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 |
| 189.041 g/mol | RDKit | |
| 187.979570172 g/mol | RDKit | |
| Density | 1.35 g/cm³ | CAS Common Chemistry |
| 1.352 g/cm3 @ Temp: 17.54 °C | CAS Common Chemistry | |
| Boiling Point | 102-104 °C @ Press: 3 Torr | CAS Common Chemistry |
| Canonical SMILES | O=C(C1=CC(Cl)=CC=C1Cl)C | CAS Common Chemistry |
| InChI | InChI=1S/C8H6Cl2O/c1-5(11)7-4-6(9)2-3-8(7)10/h2-4H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=CYNFEPKQDJHIMV-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 12 °C | CAS Common Chemistry |
| Name | 1-(2,5-Dichlorophenyl)ethanone | 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 |
