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4,4'-Difluorobenzophenone
CAS: 345-92-6 | C13H8F2O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
345-92-6
Molecular Formula:
C13H8F2O
Molecular Mass:
218.20 g/mol
Names and Synonyms:
4,4'-Difluorobenzophenone
Methanone, bis(4-fluorophenyl)-
Benzophenone, 4,4′-difluoro-
Bis(4-fluorophenyl)methanone
4,4′-Difluorobenzophenone
p,p′-Difluorobenzophenone
Bis(4-fluorophenyl) ketone
Di-p-fluorophenyl ketone
Bis(p-fluorophenyl) ketone
NSC 51800
4,4′-Difluorodiphenyl ketone
4,4′-Difluorodiphenylmethanone
Identifiers:
SMILES:
O=C(c1ccc(F)cc1)c1ccc(F)cc1
InChI:
InChI=1S/C13H8F2O/c14-11-5-1-9(2-6-11)13(16)10-3-7-12(15)8-4-10/h1-8H
Key Properties
Melting Point
109 °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 | 218.20 g/mol | CAS Common Chemistry |
| 218.202 g/mol | RDKit | |
| 218.054321316 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/4,4%27-Difluorobenzophenone | CAS Common Chemistry |
| Canonical SMILES | O=C(C1=CC=C(F)C=C1)C2=CC=C(F)C=C2 | CAS Common Chemistry |
| InChI | InChI=1S/C13H8F2O/c14-11-5-1-9(2-6-11)13(16)10-3-7-12(15)8-4-10/h1-8H | CAS Common Chemistry |
| InChI Key | InChIKey=LSQARZALBDFYQZ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 109 °C | CAS Common Chemistry |
| Name | 4,4′-Difluorobenzophenone | CAS Common Chemistry |
| 4,4'-Difluorobenzophenone | CAS Common Chemistry | |
| Heavy Atom Count | 16 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 17.07 Ų | RDKit |
| LogP | 3.195800000000002 | RDKit |
| Molar Refractivity | 56.232500000000016 | RDKit |
