Back to Search
3,3′-Difluoro-1,1′-Biphenyl
CAS: 396-64-5 | C12H8F2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
396-64-5
Molecular Formula:
C12H8F2
Molecular Mass:
190.19 g/mol
Names and Synonyms:
3,3′-Difluoro-1,1′-Biphenyl
1,1′-Biphenyl, 3,3′-difluoro-
Biphenyl, 3,3′-difluoro-
3,3′-Difluoro-1,1′-biphenyl
3,3′-Difluorobiphenyl
m,m′-Difluorobiphenyl
3,3′-Difluorodiphenyl
1-Fluoro-3-(3-fluorophenyl)benzene
Identifiers:
SMILES:
Fc1cccc(-c2cccc(F)c2)c1
InChI:
InChI=1S/C12H8F2/c13-11-5-1-3-9(7-11)10-4-2-6-12(14)8-10/h1-8H
Key Properties
Boiling Point
130 °C
CAS Common Chemistry
Melting Point
7-8 °C
CAS Common Chemistry
Density
1.37 g/cm³
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 | 190.19 g/mol | CAS Common Chemistry |
| 190.19199999999998 g/mol | RDKit | |
| 190.059406696 g/mol | RDKit | |
| Density | 1.37 g/cm³ | CAS Common Chemistry |
| 1.372 g/cm3 @ Temp: -10 °C | CAS Common Chemistry | |
| Boiling Point | 130 °C | CAS Common Chemistry |
| Canonical SMILES | FC=1C=CC=C(C1)C=2C=CC=C(F)C2 | CAS Common Chemistry |
| InChI | InChI=1S/C12H8F2/c13-11-5-1-3-9(7-11)10-4-2-6-12(14)8-10/h1-8H | CAS Common Chemistry |
| InChI Key | InChIKey=GAYJHUJLHJWCTH-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 7-8 °C | CAS Common Chemistry |
| Name | 3,3′-Difluoro-1,1′-biphenyl | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 0 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 0.0 Ų | RDKit |
| LogP | 3.631800000000002 | RDKit |
| Molar Refractivity | 51.79400000000002 | RDKit |
