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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
Names and Synonyms:
4-Bromodiphenyl Ether
Benzene, 1-bromo-4-phenoxy-
Ether, p-bromophenyl phenyl
1-Bromo-4-phenoxybenzene
p-Bromophenyl phenyl ether
4-Bromophenoxybenzene
p-Bromodiphenyl ether
4-Bromophenyl phenyl ether
p-Phenoxybromobenzene
4-Bromodiphenyl ether
p-Bromophenoxybenzene
p-Phenoxyphenyl bromide
4-Phenoxyphenyl bromide
4-Phenoxybromobenzene
BDE 3
PBDE 3
NSC 5619
4-Phenoxy-1-bromobenzene
BDE 003
Identifiers:
SMILES:
Brc1ccc(Oc2ccccc2)cc1
InChI:
InChI=1S/C12H9BrO/c13-10-6-8-12(9-7-10)14-11-4-2-1-3-5-11/h1-9H
Key Properties
Boiling Point
310.1 °C @ Press: 760 Torr
CAS Common Chemistry
Melting Point
18.72 °C
CAS Common Chemistry
Density
1.61 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 | 249.11 g/mol | CAS Common Chemistry |
| 249.107 g/mol | RDKit | |
| 247.983677008 g/mol | RDKit | |
| Density | 1.61 g/cm³ | CAS Common Chemistry |
| 1.6088 g/cm3 @ Temp: 20 °C | CAS Common Chemistry | |
| Boiling Point | 310.1 °C @ Press: 760 Torr | 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 |
| Molar Refractivity | 60.65800000000003 | RDKit |
