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1-Bromo-3-Fluorobenzene
CAS: 1073-06-9 | C6H4BrF
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1073-06-9
Molecular Formula:
C6H4BrF
Molecular Mass:
175.00 g/mol
Names and Synonyms:
1-Bromo-3-Fluorobenzene
Benzene, 1-bromo-3-fluoro-
1-Bromo-3-fluorobenzene
1-Fluoro-3-bromobenzene
m-Bromofluorobenzene
m-Fluorobromobenzene
m-Fluorophenyl bromide
3-Bromofluorobenzene
3-Fluorobromobenzene
3-Fluorophenyl bromide
3-Fluoro-1-bromobenzene
m-Bromofluorobenzene
3-Bromo-1-fluorobenzene
NSC 10267
Identifiers:
SMILES:
Fc1cccc(Br)c1
InChI:
InChI=1S/C6H4BrF/c7-5-2-1-3-6(8)4-5/h1-4H
Key Properties
Boiling Point
150 °C
CAS Common Chemistry
Density
1.59 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 | 1.59 g/cm³ | CAS Common Chemistry |
| 1.5862 g/cm3 @ Temp: 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 |
| Molar Refractivity | 34.1 | RDKit |
