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Bde 15
CAS: 2050-47-7 | C12H8Br2O
2D Structure
3D Structure
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Basic Information
CAS Registry Number:
2050-47-7
Molecular Formula:
C12H8Br2O
Molecular Mass:
328.00 g/mol
Names and Synonyms:
Bde 15
Benzene, 1,1′-oxybis[4-bromo-
Ether, bis(p-bromophenyl)
1,1′-Oxybis[4-bromobenzene]
Bis(p-bromophenyl) ether
4,4′-Dibromodiphenyl ether
p,p′-Dibromodiphenyl ether
Bis(4-bromophenyl) ether
Bis(bromophenyl) ether
BDE 15
PBDE 15
NSC 1787
NSC 9487
Di(4-bromophenyl) ether
3,2′-Dibromodiphenyl ether
Identifiers:
SMILES:
Brc1ccc(Oc2ccc(Br)cc2)cc1
InChI:
InChI=1S/C12H8Br2O/c13-9-1-5-11(6-2-9)15-12-7-3-10(14)4-8-12/h1-8H
Key Properties
Boiling Point
339 °C
CAS Common Chemistry
Melting Point
60.5 °C
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 | 328.00 g/mol | CAS Common Chemistry |
| 328.003 g/mol | RDKit | |
| 325.894189076 g/mol | RDKit | |
| Boiling Point | 339 °C | CAS Common Chemistry |
| Canonical SMILES | BrC1=CC=C(OC2=CC=C(Br)C=C2)C=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C12H8Br2O/c13-9-1-5-11(6-2-9)15-12-7-3-10(14)4-8-12/h1-8H | CAS Common Chemistry |
| InChI Key | InChIKey=YAWIAFUBXXPJMQ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 60.5 °C | CAS Common Chemistry |
| Name | BDE 15 | 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 | 5.0039000000000025 | RDKit |
| Molar Refractivity | 68.35800000000002 | RDKit |
