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4-Bromo-2-Fluoro-1,1′-Biphenyl
CAS: 41604-19-7 | C12H8BrF
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
41604-19-7
Molecular Formula:
C12H8BrF
Molecular Mass:
251.10 g/mol
Names and Synonyms:
4-Bromo-2-Fluoro-1,1′-Biphenyl
1,1′-Biphenyl, 4-bromo-2-fluoro-
4-Bromo-2-fluoro-1,1′-biphenyl
4-Bromo-2-fluorobiphenyl
2-Fluoro-4-bromobiphenyl
4-Bromo-4-biphenylylacetone
4′-Bromo-2′-fluorobiphenyl
Identifiers:
SMILES:
Fc1cc(Br)ccc1-c1ccccc1
InChI:
InChI=1S/C12H8BrF/c13-10-6-7-11(12(14)8-10)9-4-2-1-3-5-9/h1-8H
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=C(Br)C=CC1C=2C=CC=CC2 | CAS Common Chemistry |
| InChI | InChI=1S/C12H8BrF/c13-10-6-7-11(12(14)8-10)9-4-2-1-3-5-9/h1-8H | CAS Common Chemistry |
| InChI Key | InChIKey=HTRNHWBOBYFTQF-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 4-Bromo-2-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 |
