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Molecule
Tetrabromobisphenol A Diallyl Ether
CAS: 25327-89-3 · C21H20Br4O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 25327-89-3
- Molecular Formula
- C21H20Br4O2
- Molecular Mass
- 624.01 g/mol
Identifiers
CAS Registry Number
25327-89-3
SMILES
C=CCOc1c(Br)cc(C(C)(C)c2cc(Br)c(OCC=C)c(Br)c2)cc1Br
InChI Key
PWXTUWQHMIFLKL-UHFFFAOYSA-N
InChI
InChI=1S/C21H20Br4O2/c1-5-7-26-19-15(22)9-13(10-16(19)23)21(3,4)14-11-17(24)20(18(25)12-14)27-8-6-2/h5-6,9-12H,1-2,7-8H2,3-4H3
Names and Synonyms
- Tetrabromobisphenol A Diallyl Ether Synonym
- Benzene, 1,1′-(1-methylethylidene)bis[3,5-dibromo-4-(2-propen-1-yloxy)- Synonym
- Propane, 2,2-bis[4-(allyloxy)-3,5-dibromophenyl]- Synonym
- Benzene, 1,1′-(1-methylethylidene)bis[3,5-dibromo-4-(2-propenyloxy)- Synonym
- 1,1′-(1-Methylethylidene)bis[3,5-dibromo-4-(2-propen-1-yloxy)benzene] Synonym
- 2,2-Bis(4-allyloxy-3,5-dibromophenyl)propane Synonym
- 2,2-Bis(3,5-dibromo-4-allyloxyphenyl)propane Synonym
- Tetrabromobisphenol A diallyl ether Synonym
- 1,1′-Isopropylidenebis[4-(allyloxy)-3,5-dibromobenzene] Synonym
- SR 319 Synonym
- Tetrabromobisphenol A bis(allyl ether) Synonym
- Pyroguard SR 319 Synonym
- Tetrabromobisphenol A allyl ether Synonym
- FG 3200 Synonym
- Flame Cut 122K Synonym
- BE 51 Synonym
- Fire Guard 3200 Synonym
- TBBPA-DE Synonym
- 1,3-Dibromo-5-[2-(3,5-dibromo-4-prop-2-enoxyphenyl)propan-2-yl]-2-prop-2-enoxybenzene Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 624.01 g/mol | CAS Common Chemistry |
| 624.0050000000001 g/mol | RDKit | |
| 624.005 g/mol | RDKit | |
| Canonical SMILES | BrC=1C=C(C=C(Br)C1OCC=C)C(C2=CC(Br)=C(OCC=C)C(Br)=C2)(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C21H20Br4O2/c1-5-7-26-19-15(22)9-13(10-16(19)23)21(3,4)14-11-17(24)20(18(25)12-14)27-8-6-2/h5-6,9-12H,1-2,7-8H2,3-4H3 | CAS Common Chemistry |
| InChI Key | InChIKey=PWXTUWQHMIFLKL-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 118-120 °C | CAS Common Chemistry |
| Name | Tetrabromobisphenol A diallyl ether | CAS Common Chemistry |
| Heavy Atom Count | 27 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 8 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 18.46 Ų | RDKit |
| LogP | 8.192100000000003 | RDKit |
| 8.1921 | RDKit | |
| 7.54 | chempirical lib | |
| Molar Refractivity | 127.19600000000005 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2381 | RDKit |
| 0.24 | chempirical lib | |
| Exact Mass | 619.81967828 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
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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.
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MW = 624.01 g/mol. Edit any field — others recompute live.
