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Molecule
4-Bromo-2-Fluoro-1,1′-Biphenyl
CAS: 41604-19-7 · C12H8BrF
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 41604-19-7
- Molecular Formula
- C12H8BrF
- Molecular Mass
- 251.10 g/mol
Identifiers
CAS Registry Number
41604-19-7
SMILES
Fc1cc(Br)ccc1-c1ccccc1
InChI Key
HTRNHWBOBYFTQF-UHFFFAOYSA-N
InChI
InChI=1S/C12H8BrF/c13-10-6-7-11(12(14)8-10)9-4-2-1-3-5-9/h1-8H
Names and Synonyms
- 4-Bromo-2-Fluoro-1,1′-Biphenyl Systematic Name
- 2-Fluoro-4-bromobiphenyl Synonym
- 4-Bromo-4-biphenylylacetone Synonym
- 1,1′-Biphenyl, 4-bromo-2-fluoro- Synonym
- 4-Bromo-2-fluoro-1,1′-biphenyl Synonym
- 4-Bromo-2-fluorobiphenyl Synonym
- 4′-Bromo-2′-fluorobiphenyl Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 251.10 g/mol | CAS Common Chemistry |
| 251.098 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 |
| 4.2552 | RDKit | |
| Molar Refractivity | 59.53600000000002 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 249.979340576 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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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
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MW = 251.10 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C12H8BrF.
