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Molecule
4-Bromo-4′-Fluoro-1,1′-Biphenyl
CAS: 398-21-0 · C12H8BrF
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 398-21-0
- Molecular Formula
- C12H8BrF
- Molecular Mass
- 251.10 g/mol
Identifiers
CAS Registry Number
398-21-0
SMILES
Fc1ccc(-c2ccc(Br)cc2)cc1
InChI Key
XFGPSHWWPIFPNL-UHFFFAOYSA-N
InChI
InChI=1S/C12H8BrF/c13-11-5-1-9(2-6-11)10-3-7-12(14)8-4-10/h1-8H
Names and Synonyms
- 4-Bromo-4′-Fluoro-1,1′-Biphenyl Synonym
- 1,1′-Biphenyl, 4-bromo-4′-fluoro- Synonym
- Biphenyl, 4-bromo-4′-fluoro- Synonym
- 4-Bromo-4′-fluoro-1,1′-biphenyl Synonym
- 4-Bromo-4′-fluorobiphenyl Synonym
- 4-Fluoro-4′-bromobiphenyl Synonym
- 4′-Bromo-4-fluorobiphenyl Synonym
- NSC 91565 Synonym
- 1-Bromo-4-(4-fluorophenyl)benzene 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=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 |
| 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
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2
1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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20
0 ppm
| Shift (ppm) | DEPT | Assignment |
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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.
