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Molecule
Tetrabromobisphenol A Bis(2-Hydroxyethyl) Ether
CAS: 4162-45-2 · C19H20Br4O4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 4162-45-2
- Molecular Formula
- C19H20Br4O4
- Molecular Mass
- 631.98 g/mol
Identifiers
CAS Registry Number
4162-45-2
SMILES
CC(C)(c1cc(Br)c(OCCO)c(Br)c1)c1cc(Br)c(OCCO)c(Br)c1
InChI Key
RVHUMFJSCJBNGS-UHFFFAOYSA-N
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
Names and Synonyms
- Tetrabromobisphenol A Bis(2-Hydroxyethyl) Ether Common Name
- Ethanol, 2,2′-[(1-methylethylidene)bis[(2,6-dibromo-4,1-phenylene)oxy]]bis- Synonym
- Ethanol, 2,2′-[isopropylidenebis[(2,6-dibromo-p-phenylene)oxy]]di- Synonym
- 2,2′-[(1-Methylethylidene)bis[(2,6-dibromo-4,1-phenylene)oxy]]bis[ethanol] Synonym
- 2,2′-Isopropylidenebis[(2,6-dibromo-p-phenyleneoxy)diethanol] Synonym
- 2,2-Bis[4-(2-hydroxyethoxy)-3,5-dibromophenyl]propane Synonym
- 2,2-Bis[3,5-dibromo-4-(2-hydroxyethoxy)phenyl]propane Synonym
- 2,2-Bis[3,5-dibromo-4-(β-hydroxyethoxy)phenyl]propane Synonym
- Fire Guard 3600 Synonym
- AFR 1011 Synonym
- BA 50P Synonym
- BA 50 Synonym
- FG 3600 Synonym
- Tetrabromobisphenol A bis(2-hydroxyethyl) ether Synonym
- 4,4′-Isopropylidenebis[2-(2,6-dibromophenoxy)ethanol] Synonym
- TBA-EO 20 Synonym
- 2-[2,6-Dibromo-4-[2-[3,5-dibromo-4-(2-hydroxyethoxy)phenyl]propan-2-yl]phenoxy]ethanol Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 631.98 g/mol | CAS Common Chemistry |
| 631.9810000000001 g/mol | RDKit | |
| 631.981 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 |
| 5.8047 | RDKit | |
| Molar Refractivity | 120.97360000000003 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3684 | RDKit |
| 0.37 | chempirical lib | |
| Exact Mass | 627.80950752 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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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 = 631.98 g/mol. Edit any field — others recompute live.
