Back to Search
4-Bromo-4′-Fluoro-1,1′-Biphenyl
CAS: 398-21-0 | C12H8BrF
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
398-21-0
Molecular Formula:
C12H8BrF
Molecular Mass:
251.10 g/mol
Names and Synonyms:
4-Bromo-4′-Fluoro-1,1′-Biphenyl
1,1′-Biphenyl, 4-bromo-4′-fluoro-
Biphenyl, 4-bromo-4′-fluoro-
4-Bromo-4′-fluoro-1,1′-biphenyl
4-Bromo-4′-fluorobiphenyl
4-Fluoro-4′-bromobiphenyl
4′-Bromo-4-fluorobiphenyl
NSC 91565
1-Bromo-4-(4-fluorophenyl)benzene
Identifiers:
SMILES:
Fc1ccc(-c2ccc(Br)cc2)cc1
InChI:
InChI=1S/C12H8BrF/c13-11-5-1-9(2-6-11)10-3-7-12(14)8-4-10/h1-8H
Key Properties
Melting Point
98 °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 | 251.10 g/mol | CAS Common Chemistry |
| 251.098 g/mol | RDKit | |
| 249.979340576 g/mol | RDKit | |
| Canonical SMILES | FC=1C=CC(=CC1)C2=CC=C(Br)C=C2 | CAS Common Chemistry |
| InChI | InChI=1S/C12H8BrF/c13-11-5-1-9(2-6-11)10-3-7-12(14)8-4-10/h1-8H | CAS Common Chemistry |
| InChI Key | InChIKey=XFGPSHWWPIFPNL-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 98 °C | CAS Common Chemistry |
| Name | 4-Bromo-4′-fluoro-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 | 4.255200000000002 | RDKit |
| Molar Refractivity | 59.53600000000002 | RDKit |
