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Tetrabromobisphenol A Bis(2-Hydroxyethyl) Ether
CAS: 4162-45-2 | C19H20Br4O4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
4162-45-2
Molecular Formula:
C19H20Br4O4
Molecular Mass:
631.98 g/mol
Names and Synonyms:
Tetrabromobisphenol A Bis(2-Hydroxyethyl) Ether
Ethanol, 2,2′-[(1-methylethylidene)bis[(2,6-dibromo-4,1-phenylene)oxy]]bis-
Ethanol, 2,2′-[isopropylidenebis[(2,6-dibromo-p-phenylene)oxy]]di-
2,2′-[(1-Methylethylidene)bis[(2,6-dibromo-4,1-phenylene)oxy]]bis[ethanol]
2,2′-Isopropylidenebis[(2,6-dibromo-p-phenyleneoxy)diethanol]
2,2-Bis[4-(2-hydroxyethoxy)-3,5-dibromophenyl]propane
2,2-Bis[3,5-dibromo-4-(2-hydroxyethoxy)phenyl]propane
2,2-Bis[3,5-dibromo-4-(β-hydroxyethoxy)phenyl]propane
Fire Guard 3600
AFR 1011
BA 50P
BA 50
FG 3600
Tetrabromobisphenol A bis(2-hydroxyethyl) ether
4,4′-Isopropylidenebis[2-(2,6-dibromophenoxy)ethanol]
TBA-EO 20
2-[2,6-Dibromo-4-[2-[3,5-dibromo-4-(2-hydroxyethoxy)phenyl]propan-2-yl]phenoxy]ethanol
Identifiers:
SMILES:
CC(C)(c1cc(Br)c(OCCO)c(Br)c1)c1cc(Br)c(OCCO)c(Br)c1
InChI:
InChI=1S/C19H20Br4O4/c1-19(2,11-7-13(20)17(14(21)8-11)26-5-3-24)12-9-15(22)18(16(23)10-12)27-6-4-25/h7-10,24-25H,3-6H2,1-2H3
Key Properties
Melting Point
107 °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 | 631.98 g/mol | CAS Common Chemistry |
| 631.9810000000001 g/mol | RDKit | |
| 627.80950752 g/mol | RDKit | |
| Canonical SMILES | BrC=1C=C(C=C(Br)C1OCCO)C(C2=CC(Br)=C(OCCO)C(Br)=C2)(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C19H20Br4O4/c1-19(2,11-7-13(20)17(14(21)8-11)26-5-3-24)12-9-15(22)18(16(23)10-12)27-6-4-25/h7-10,24-25H,3-6H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=RVHUMFJSCJBNGS-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 107 °C | CAS Common Chemistry |
| Name | Tetrabromobisphenol A bis(2-hydroxyethyl) ether | CAS Common Chemistry |
| Heavy Atom Count | 27 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 8 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 58.92 Ų | RDKit |
| LogP | 5.804700000000005 | RDKit |
| Molar Refractivity | 120.97360000000003 | RDKit |
