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4,4′-Difluoro-1,1′-Biphenyl
CAS: 398-23-2 | C12H8F2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
398-23-2
Molecular Formula:
C12H8F2
Molecular Mass:
190.19 g/mol
Names and Synonyms:
4,4′-Difluoro-1,1′-Biphenyl
1,1′-Biphenyl, 4,4′-difluoro-
Biphenyl, 4,4′-difluoro-
4,4′-Difluoro-1,1′-biphenyl
4,4′-Difluorodiphenyl
4,4′-Difluorobiphenyl
p,p′-Difluorobiphenyl
NSC 4173
1-Fluoro-4-(4-fluorophenyl)benzene
Identifiers:
SMILES:
Fc1ccc(-c2ccc(F)cc2)cc1
InChI:
InChI=1S/C12H8F2/c13-11-5-1-9(2-6-11)10-3-7-12(14)8-4-10/h1-8H
Key Properties
Boiling Point
254.5 °C
CAS Common Chemistry
Melting Point
94.5 °C
CAS Common Chemistry
Density
1.33 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 |
| 190.192 g/mol | RDKit | |
| 190.059406696 g/mol | RDKit | |
| Density | 1.33 g/cm³ | CAS Common Chemistry |
| 1.328 g/cm3 @ Temp: 25 °C | CAS Common Chemistry | |
| Boiling Point | 254.5 °C | CAS Common Chemistry |
| Canonical SMILES | FC=1C=CC(=CC1)C2=CC=C(F)C=C2 | CAS Common Chemistry |
| InChI | InChI=1S/C12H8F2/c13-11-5-1-9(2-6-11)10-3-7-12(14)8-4-10/h1-8H | CAS Common Chemistry |
| InChI Key | InChIKey=PZDAAZQDQJGXSW-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 94.5 °C | CAS Common Chemistry |
| Name | 4,4′-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 | 51.794000000000025 | RDKit |
