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1-Bromo-3-(4-Fluorophenoxy)Benzene
CAS: 50904-38-6 | C12H8BrFO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
50904-38-6
Molecular Formula:
C12H8BrFO
Molecular Mass:
267.10 g/mol
Names and Synonyms:
1-Bromo-3-(4-Fluorophenoxy)Benzene
Benzene, 1-bromo-3-(4-fluorophenoxy)-
1-Bromo-3-(4-fluorophenoxy)benzene
3-Bromophenyl 4-fluorophenyl ether
3-Bromo-4′-fluorodiphenyl ether
3-(4-Fluorophenoxy)bromobenzene
Identifiers:
SMILES:
Fc1ccc(Oc2cccc(Br)c2)cc1
InChI:
InChI=1S/C12H8BrFO/c13-9-2-1-3-12(8-9)15-11-6-4-10(14)5-7-11/h1-8H
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 | 267.10 g/mol | CAS Common Chemistry |
| 267.097 g/mol | RDKit | |
| 265.974255196 g/mol | RDKit | |
| Canonical SMILES | FC1=CC=C(OC=2C=CC=C(Br)C2)C=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C12H8BrFO/c13-9-2-1-3-12(8-9)15-11-6-4-10(14)5-7-11/h1-8H | CAS Common Chemistry |
| InChI Key | InChIKey=ADGMRCLDJLCOKF-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1-Bromo-3-(4-fluorophenoxy)benzene | CAS Common Chemistry |
| Heavy Atom Count | 15 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 9.23 Ų | RDKit |
| LogP | 4.380500000000002 | RDKit |
| Molar Refractivity | 60.61600000000003 | RDKit |
