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Molecule
4-Fluorobromobenzene
CAS: 460-00-4 · C6H4BrF
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 460-00-4
- Molecular Formula
- C6H4BrF
- Molecular Mass
- 175.00 g/mol
Identifiers
CAS Registry Number
460-00-4
SMILES
Fc1ccc(Br)cc1
InChI Key
AITNMTXHTIIIBB-UHFFFAOYSA-N
InChI
InChI=1S/C6H4BrF/c7-5-1-3-6(8)4-2-5/h1-4H
Names and Synonyms
- 4-Fluorobromobenzene Systematic Name
- Benzene, 1-bromo-4-fluoro- Synonym
- 1-Bromo-4-fluorobenzene Synonym
- p-Fluorobromobenzene Synonym
- 1-Fluoro-4-bromobenzene Synonym
- p-Bromofluorobenzene Synonym
- p-Fluorophenyl bromide Synonym
- 4-Bromofluorobenzene Synonym
- 4-Fluorophenyl bromide Synonym
- 4-Fluoro-1-bromobenzene Synonym
- 4-Fluorobromobenzene Synonym
- 4-Fluorobenzene bromide Synonym
- 4-Bromo-1-fluorobenzene Synonym
- 4-Bromophenyl fluoride Synonym
- NSC 10268 Synonym
- NSC 9460 Synonym
- p-Bromophenyl fluoride 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 | 1.73 g/cm³ | CAS Common Chemistry |
| 1.7282 g/cm3 @ 21 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/4-Fluorobromobenzene | CAS Common Chemistry |
| Boiling Point | 151.5 °C | CAS Common Chemistry |
| Canonical SMILES | FC1=CC=C(Br)C=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C6H4BrF/c7-5-1-3-6(8)4-2-5/h1-4H | CAS Common Chemistry |
| InChI Key | InChIKey=AITNMTXHTIIIBB-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | -17.4 °C | CAS Common Chemistry |
| Name | 1-Bromo-4-fluorobenzene | CAS Common Chemistry |
| 4-Fluorobromobenzene | 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
9
8
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5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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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.
External Resources
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Quick conversion
MW = 175.00 g/mol; density = 1.730 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C6H4BrF.
