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Molecule
4-Bromodiphenyl Ether
CAS: 101-55-3 · C12H9BrO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 101-55-3
- Molecular Formula
- C12H9BrO
- Molecular Mass
- 249.11 g/mol
Identifiers
CAS Registry Number
101-55-3
SMILES
Brc1ccc(Oc2ccccc2)cc1
InChI Key
JDUYPUMQALQRCN-UHFFFAOYSA-N
InChI
InChI=1S/C12H9BrO/c13-10-6-8-12(9-7-10)14-11-4-2-1-3-5-11/h1-9H
Names and Synonyms
- 4-Bromodiphenyl Ether Systematic Name
- Benzene, 1-bromo-4-phenoxy- Synonym
- Ether, p-bromophenyl phenyl Synonym
- 1-Bromo-4-phenoxybenzene Synonym
- p-Bromophenyl phenyl ether Synonym
- 4-Bromophenoxybenzene Synonym
- p-Bromodiphenyl ether Synonym
- 4-Bromophenyl phenyl ether Synonym
- p-Phenoxybromobenzene Synonym
- 4-Bromodiphenyl ether Synonym
- p-Bromophenoxybenzene Synonym
- p-Phenoxyphenyl bromide Synonym
- 4-Phenoxyphenyl bromide Synonym
- 4-Phenoxybromobenzene Synonym
- BDE 3 Synonym
- PBDE 3 Synonym
- NSC 5619 Synonym
- 4-Phenoxy-1-bromobenzene Synonym
- BDE 003 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 249.11 g/mol | CAS Common Chemistry |
| 249.107 g/mol | RDKit | |
| Density | 1.61 g/cm³ | CAS Common Chemistry |
| 1.6088 g/cm3 @ 20 °C | CAS Common Chemistry | |
| Canonical SMILES | BrC1=CC=C(OC=2C=CC=CC2)C=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C12H9BrO/c13-10-6-8-12(9-7-10)14-11-4-2-1-3-5-11/h1-9H | CAS Common Chemistry |
| InChI Key | InChIKey=JDUYPUMQALQRCN-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 18.72 °C | CAS Common Chemistry |
| Name | 4-Bromodiphenyl ether | CAS Common Chemistry |
| Heavy Atom Count | 14 | 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 | 4.241400000000002 | RDKit |
| 4.2414 | RDKit | |
| Molar Refractivity | 60.65800000000003 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 247.983677008 g/mol | RDKit |
| Boiling Point | 310.1 °C @ 760 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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200 ppm
180
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| Shift (ppm) | DEPT | Assignment |
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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 = 249.11 g/mol; density = 1.610 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C12H9BrO.
