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Molecule
1,2-Bis(2-Chlorophenyl)-1,2-Ethanedione
CAS: 21854-95-5 · C14H8Cl2O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 21854-95-5
- Molecular Formula
- C14H8Cl2O2
- Molecular Mass
- 279.12 g/mol
Identifiers
CAS Registry Number
21854-95-5
SMILES
O=C(C(=O)c1ccccc1Cl)c1ccccc1Cl
InChI Key
VOSNNSVWVJFJCR-UHFFFAOYSA-N
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
Names and Synonyms
- 1,2-Bis(2-Chlorophenyl)-1,2-Ethanedione Synonym
- 1,2-Ethanedione, 1,2-bis(2-chlorophenyl)- Synonym
- Benzil, 2,2′-dichloro- Synonym
- Ethanedione, bis(2-chlorophenyl)- Synonym
- 1,2-Bis(2-chlorophenyl)-1,2-ethanedione Synonym
- 2,2′-Dichlorobenzil Synonym
- o,o′-Dichlorobenzil Synonym
- NSC 114829 Synonym
- Bis(2-chlorophenyl)ethanedione Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 279.12 g/mol | CAS Common Chemistry |
| 279.12199999999996 g/mol | RDKit | |
| 279.122 g/mol | RDKit | |
| 279.116 g/mol | chempirical lib | |
| 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 |
| 4.059 | RDKit | |
| Molar Refractivity | 71.56500000000003 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 277.990134856 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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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 = 279.12 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C14H8Cl2O2.
