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Molecule
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
Identifiers
CAS Registry Number
2050-47-7
SMILES
Brc1ccc(Oc2ccc(Br)cc2)cc1
InChI Key
YAWIAFUBXXPJMQ-UHFFFAOYSA-N
InChI
InChI=1S/C12H8Br2O/c13-9-1-5-11(6-2-9)15-12-7-3-10(14)4-8-12/h1-8H
Names and Synonyms
- Bde 15 Synonym
- Benzene, 1,1′-oxybis[4-bromo- Synonym
- Ether, bis(p-bromophenyl) Synonym
- 1,1′-Oxybis[4-bromobenzene] Synonym
- Bis(p-bromophenyl) ether Synonym
- 4,4′-Dibromodiphenyl ether Synonym
- p,p′-Dibromodiphenyl ether Synonym
- Bis(4-bromophenyl) ether Synonym
- Bis(bromophenyl) ether Synonym
- BDE 15 Synonym
- PBDE 15 Synonym
- NSC 1787 Synonym
- NSC 9487 Synonym
- Di(4-bromophenyl) ether Synonym
- 3,2′-Dibromodiphenyl ether Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 328.00 g/mol | CAS Common Chemistry |
| 328.003 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 |
| 5.0039 | RDKit | |
| Molar Refractivity | 68.35800000000002 cm³/mol | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Exact Mass | 325.894189076 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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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 = 328.00 g/mol. Edit any field — others recompute live.
