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Molecule
1-Bromo-3-Fluorobenzene
CAS: 1073-06-9 · C6H4BrF
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 1073-06-9
- Molecular Formula
- C6H4BrF
- Molecular Mass
- 175.00 g/mol
Identifiers
CAS Registry Number
1073-06-9
SMILES
Fc1cccc(Br)c1
InChI Key
QDFKKJYEIFBEFC-UHFFFAOYSA-N
InChI
InChI=1S/C6H4BrF/c7-5-2-1-3-6(8)4-5/h1-4H
Names and Synonyms
- 1-Bromo-3-Fluorobenzene Synonym
- Benzene, 1-bromo-3-fluoro- Synonym
- 1-Bromo-3-fluorobenzene Synonym
- 1-Fluoro-3-bromobenzene Synonym
- m-Bromofluorobenzene Synonym
- m-Fluorobromobenzene Synonym
- m-Fluorophenyl bromide Synonym
- 3-Bromofluorobenzene Synonym
- 3-Fluorobromobenzene Synonym
- 3-Fluorophenyl bromide Synonym
- 3-Fluoro-1-bromobenzene Synonym
- m-Bromofluorobenzene Synonym
- 3-Bromo-1-fluorobenzene Synonym
- NSC 10267 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 175.00 g/mol | CAS Common Chemistry |
| 175.0 g/mol | RDKit | |
| Density | 1.59 g/cm³ | CAS Common Chemistry |
| 1.5862 g/cm3 @ 25.00 °C | CAS Common Chemistry | |
| Boiling Point | 150 °C | CAS Common Chemistry |
| Canonical SMILES | FC1=CC=CC(Br)=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C6H4BrF/c7-5-2-1-3-6(8)4-5/h1-4H | CAS Common Chemistry |
| InChI Key | InChIKey=QDFKKJYEIFBEFC-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1-Bromo-3-fluorobenzene | CAS Common Chemistry |
| Heavy Atom Count | 8 | RDKit |
| Hydrogen Bond Acceptors | 0 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 0.0 Ų | RDKit |
| LogP | 2.5882000000000005 | RDKit |
| 2.5882 | RDKit | |
| Molar Refractivity | 34.1 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 173.948040448 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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| 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 = 175.00 g/mol; density = 1.590 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C6H4BrF.
