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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
Names and Synonyms:
4-Fluorobromobenzene
Benzene, 1-bromo-4-fluoro-
1-Bromo-4-fluorobenzene
p-Fluorobromobenzene
1-Fluoro-4-bromobenzene
p-Bromofluorobenzene
p-Fluorophenyl bromide
4-Bromofluorobenzene
4-Fluorophenyl bromide
4-Fluoro-1-bromobenzene
4-Fluorobromobenzene
4-Fluorobenzene bromide
4-Bromo-1-fluorobenzene
4-Bromophenyl fluoride
NSC 10268
NSC 9460
p-Bromophenyl fluoride
Identifiers:
SMILES:
Fc1ccc(Br)cc1
InChI:
InChI=1S/C6H4BrF/c7-5-1-3-6(8)4-2-5/h1-4H
Key Properties
Boiling Point
151.5 °C
CAS Common Chemistry
Melting Point
-17.4 °C
CAS Common Chemistry
Density
1.73 g/cm³
CAS Common Chemistry
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 | 175.00 g/mol | CAS Common Chemistry |
| 175.0 g/mol | RDKit | |
| 173.948040448 g/mol | RDKit | |
| Density | 1.73 g/cm³ | CAS Common Chemistry |
| 1.7282 g/cm3 @ Temp: 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 |
| Molar Refractivity | 34.1 | RDKit |
