Back to Search
1,2-Bis(4-Fluorophenyl)-1,2-Ethanedione
CAS: 579-39-5 | C14H8F2O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
579-39-5
Molecular Formula:
C14H8F2O2
Molecular Mass:
246.21 g/mol
Names and Synonyms:
1,2-Bis(4-Fluorophenyl)-1,2-Ethanedione
1,2-Ethanedione, 1,2-bis(4-fluorophenyl)-
Benzil, 4,4′-difluoro-
Ethanedione, bis(4-fluorophenyl)-
1,2-Bis(4-fluorophenyl)-1,2-ethanedione
4,4′-Difluorobenzil
p,p′-Difluorobenzil
4,4′-Difluorobibenzoyl
Identifiers:
SMILES:
O=C(C(=O)c1ccc(F)cc1)c1ccc(F)cc1
InChI:
InChI=1S/C14H8F2O2/c15-11-5-1-9(2-6-11)13(17)14(18)10-3-7-12(16)8-4-10/h1-8H
Key Properties
Melting Point
119-121 °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 | 246.21 g/mol | CAS Common Chemistry |
| 246.21200000000002 g/mol | RDKit | |
| 246.049235936 g/mol | RDKit | |
| Canonical SMILES | O=C(C(=O)C1=CC=C(F)C=C1)C2=CC=C(F)C=C2 | CAS Common Chemistry |
| InChI | InChI=1S/C14H8F2O2/c15-11-5-1-9(2-6-11)13(17)14(18)10-3-7-12(16)8-4-10/h1-8H | CAS Common Chemistry |
| InChI Key | InChIKey=BRKULQOUSCHDGS-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 119-121 °C | CAS Common Chemistry |
| Name | 1,2-Bis(4-fluorophenyl)-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 | 3.030400000000001 | RDKit |
| Molar Refractivity | 61.46100000000002 | RDKit |
