Back to Search
Molecule
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
Identifiers
CAS Registry Number
345-70-0
SMILES
O=C(c1cccc(F)c1)c1cccc(F)c1
InChI Key
UBJLBNGSWJBOGI-UHFFFAOYSA-N
InChI
InChI=1S/C13H8F2O/c14-11-5-1-3-9(7-11)13(16)10-4-2-6-12(15)8-10/h1-8H
Names and Synonyms
- 3,3′-Difluorobenzophenone Synonym
- Methanone, bis(3-fluorophenyl)- Synonym
- Benzophenone, 3,3′-difluoro- Synonym
- Bis(3-fluorophenyl)methanone Synonym
- 3,3′-Difluorobenzophenone Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 218.20 g/mol | CAS Common Chemistry |
| 218.202 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 |
| 3.1958 | RDKit | |
| Molar Refractivity | 56.232500000000016 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 218.054321316 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
Convert
Quick conversion
MW = 218.20 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C13H8F2O.
