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1,2-Bis(2-Chlorophenyl)-1,2-Ethanedione
CAS: 21854-95-5 | C14H8Cl2O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
21854-95-5
Molecular Formula:
C14H8Cl2O2
Molecular Mass:
279.12 g/mol
Names and Synonyms:
1,2-Bis(2-Chlorophenyl)-1,2-Ethanedione
1,2-Ethanedione, 1,2-bis(2-chlorophenyl)-
Benzil, 2,2′-dichloro-
Ethanedione, bis(2-chlorophenyl)-
1,2-Bis(2-chlorophenyl)-1,2-ethanedione
2,2′-Dichlorobenzil
o,o′-Dichlorobenzil
NSC 114829
Bis(2-chlorophenyl)ethanedione
Identifiers:
SMILES:
O=C(C(=O)c1ccccc1Cl)c1ccccc1Cl
InChI:
InChI=1S/C14H8Cl2O2/c15-11-7-3-1-5-9(11)13(17)14(18)10-6-2-4-8-12(10)16/h1-8H
Key Properties
Melting Point
128 °C
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 | 279.12 g/mol | CAS Common Chemistry |
| 279.12199999999996 g/mol | RDKit | |
| 277.990134856 g/mol | RDKit | |
| Canonical SMILES | O=C(C(=O)C=1C=CC=CC1Cl)C=2C=CC=CC2Cl | CAS Common Chemistry |
| InChI | InChI=1S/C14H8Cl2O2/c15-11-7-3-1-5-9(11)13(17)14(18)10-6-2-4-8-12(10)16/h1-8H | CAS Common Chemistry |
| InChI Key | InChIKey=VOSNNSVWVJFJCR-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 128 °C | CAS Common Chemistry |
| Name | 1,2-Bis(2-chlorophenyl)-1,2-ethanedione | CAS Common Chemistry |
| Heavy Atom Count | 18 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 34.14 Ų | RDKit |
| LogP | 4.059000000000002 | RDKit |
| Molar Refractivity | 71.56500000000003 | RDKit |
