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Molecule
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
Identifiers
CAS Registry Number
50904-38-6
SMILES
Fc1ccc(Oc2cccc(Br)c2)cc1
InChI Key
ADGMRCLDJLCOKF-UHFFFAOYSA-N
InChI
InChI=1S/C12H8BrFO/c13-9-2-1-3-12(8-9)15-11-6-4-10(14)5-7-11/h1-8H
Names and Synonyms
- 1-Bromo-3-(4-Fluorophenoxy)Benzene Synonym
- Benzene, 1-bromo-3-(4-fluorophenoxy)- Synonym
- 1-Bromo-3-(4-fluorophenoxy)benzene Synonym
- 3-Bromophenyl 4-fluorophenyl ether Synonym
- 3-Bromo-4′-fluorodiphenyl ether Synonym
- 3-(4-Fluorophenoxy)bromobenzene Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 267.10 g/mol | CAS Common Chemistry |
| 267.097 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 |
| 4.3805 | RDKit | |
| Molar Refractivity | 60.61600000000003 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 265.974255196 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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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.
External Resources
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MW = 267.10 g/mol. Edit any field — others recompute live.
