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3,3′-Difluorobenzophenone
CAS: 345-70-0 | C13H8F2O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
345-70-0
Molecular Formula:
C13H8F2O
Molecular Mass:
218.20 g/mol
Names and Synonyms:
3,3′-Difluorobenzophenone
Methanone, bis(3-fluorophenyl)-
Benzophenone, 3,3′-difluoro-
Bis(3-fluorophenyl)methanone
3,3′-Difluorobenzophenone
Identifiers:
SMILES:
O=C(c1cccc(F)c1)c1cccc(F)c1
InChI:
InChI=1S/C13H8F2O/c14-11-5-1-3-9(7-11)13(16)10-4-2-6-12(15)8-10/h1-8H
Key Properties
Melting Point
61.5 °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 | |
| Canonical SMILES | O=C(C=1C=CC=C(F)C1)C=2C=CC=C(F)C2 | CAS Common Chemistry |
| InChI | InChI=1S/C13H8F2O/c14-11-5-1-3-9(7-11)13(16)10-4-2-6-12(15)8-10/h1-8H | CAS Common Chemistry |
| InChI Key | InChIKey=UBJLBNGSWJBOGI-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 61.5 °C | CAS Common Chemistry |
| Name | 3,3′-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 | 3.195800000000001 | RDKit |
| Molar Refractivity | 56.232500000000016 | RDKit |
