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Molecule
Tetrabromobisphenol A Bis(2,3-Dibromopropyl Ether)
CAS: 21850-44-2 · C21H20Br8O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 21850-44-2
- Molecular Formula
- C21H20Br8O2
- Molecular Mass
- 943.62 g/mol
Identifiers
CAS Registry Number
21850-44-2
SMILES
CC(C)(c1cc(Br)c(OCC(Br)CBr)c(Br)c1)c1cc(Br)c(OCC(Br)CBr)c(Br)c1
InChI Key
LXIZRZRTWSDLKK-UHFFFAOYSA-N
InChI
InChI=1S/C21H20Br8O2/c1-21(2,11-3-15(26)19(16(27)4-11)30-9-13(24)7-22)12-5-17(28)20(18(29)6-12)31-10-14(25)8-23/h3-6,13-14H,7-10H2,1-2H3
Names and Synonyms
- Tetrabromobisphenol A Bis(2,3-Dibromopropyl Ether) Synonym
- Benzene, 1,1′-(1-methylethylidene)bis[3,5-dibromo-4-(2,3-dibromopropoxy)- Synonym
- 2,2-Bis[[3,5-dibromo-4-(2,3-dibromopropyloxy)]phenyl]propane Synonym
- Flame Cut 121R Synonym
- PE 68 (fireproofing agent) Synonym
- Flame Cut 121K Synonym
- Pyroguard SR 720 Synonym
- SR 720 Synonym
- FR 720 Synonym
- Saytex HP 800AG Synonym
- TBBPA-DBPE Synonym
- Saytex HP 800A Synonym
- HP 800A Synonym
- FCP 680 Synonym
- Fire Cut P 680G Synonym
- OBE Synonym
- Pyroguard SR 720N Synonym
- SR 720N Synonym
- TexFRon 9001 Synonym
- XZ 6800 Synonym
- Fire Cut P 680 Synonym
- 1,3-Dibromo-5-[2-[3,5-dibromo-4-(2,3-dibromopropoxy)phenyl]propan-2-yl]-2-(2,3-dibromopropoxy)benzene Synonym
- Propane, 2,2-bis[3,5-dibromo-4-(2,3-dibromopropoxy)phenyl]- Synonym
- 1,1′-(1-Methylethylidene)bis[3,5-dibromo-4-(2,3-dibromopropoxy)benzene] Synonym
- 2,2-Bis[4-(2,3-dibromopropyloxy)-3,5-dibromophenyl]propane Synonym
- 2,2-Bis[3,5-dibromo-4-(2,3-dibromopropoxy)phenyl]propane Synonym
- 2,2-Bis[4-(2,3-dibromopropoxy)-3,5-dibromophenyl]propane Synonym
- 1,1′-Isopropylidenebis[3,5-dibromo-4-(2,3-dibromopropoxy)benzene] Synonym
- 4,4′-Isopropylidenebis[2,6-dibromo-1-(2,3-dibromopropoxy)benzene] Synonym
- Bromkal 66-8 Synonym
- Bis(2,3-dibromopropoxy)tetrabromobisphenol A Synonym
- Fire Guard 3100 Synonym
- PE 68 Synonym
- Tetrabromobisphenol A bis(2,3-dibromopropyl ether) Synonym
- D 5532 Synonym
- Tetrabromobisphenol A 2,3-dibromopropyl ether Synonym
- GX 5532 Synonym
- FG 3100 Synonym
- 3,3′,5,5′-Tetrabromobisphenol A bis(2,3-dibromopropyl) ether Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 943.62 g/mol | CAS Common Chemistry |
| 943.6209999999999 g/mol | RDKit | |
| 943.621 g/mol | RDKit | |
| Canonical SMILES | BrC=1C=C(C=C(Br)C1OCC(Br)CBr)C(C2=CC(Br)=C(OCC(Br)CBr)C(Br)=C2)(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C21H20Br8O2/c1-21(2,11-3-15(26)19(16(27)4-11)30-9-13(24)7-22)12-5-17(28)20(18(29)6-12)31-10-14(25)8-23/h3-6,13-14H,7-10H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=LXIZRZRTWSDLKK-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 85-92 °C | CAS Common Chemistry |
| Name | Tetrabromobisphenol A bis(2,3-dibromopropyl ether) | CAS Common Chemistry |
| Heavy Atom Count | 31 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 10 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 18.46 Ų | RDKit |
| LogP | 10.13689999999999 | RDKit |
| 10.1369 | RDKit | |
| Molar Refractivity | 159.81999999999977 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4286 | RDKit |
| 0.43 | chempirical lib | |
| Exact Mass | 935.4930266800002 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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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 = 943.62 g/mol. Edit any field — others recompute live.
