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Molecule
Tetrabromobisphenol A
CAS: 79-94-7 · C15H12Br4O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 79-94-7
- Molecular Formula
- C15H12Br4O2
- Molecular Mass
- 543.88 g/mol
Identifiers
CAS Registry Number
79-94-7
SMILES
CC(C)(c1cc(Br)c(O)c(Br)c1)c1cc(Br)c(O)c(Br)c1
InChI Key
VEORPZCZECFIRK-UHFFFAOYSA-N
InChI
InChI=1S/C15H12Br4O2/c1-15(2,7-3-9(16)13(20)10(17)4-7)8-5-11(18)14(21)12(19)6-8/h3-6,20-21H,1-2H3
Names and Synonyms
- Tetrabromobisphenol A Common Name
- Phenol, 4,4′-(1-methylethylidene)bis[2,6-dibromo- Synonym
- Phenol, 4,4′-isopropylidenebis[2,6-dibromo- Synonym
- 4,4′-(1-Methylethylidene)bis[2,6-dibromophenol] Synonym
- Firemaster BP 4A Synonym
- 2,2-Bis(3,5-dibromo-4-hydroxyphenyl)propane Synonym
- 2,2-Bis(4-hydroxy-3,5-dibromophenyl)propane Synonym
- 3,5,3′,5′-Tetrabromobisphenol A Synonym
- Tetrabromobisphenol A Synonym
- Bromdian Synonym
- 2,2′,6,6′-Tetrabromobisphenol A Synonym
- Fire Guard 2000 Synonym
- Tetrabromodian Synonym
- BA 59 Synonym
- 4,4′-Isopropylidenebis[2,6-dibromophenol] Synonym
- 3,3′,5,5′-Tetrabromobisphenol A Synonym
- Tetrabromodiphenylolpropane Synonym
- Saytex RB 100PC Synonym
- BA 59P Synonym
- Flame Cut 120G Synonym
- Saytex RB 100 Synonym
- GLCBA 59P Synonym
- RB 100 Synonym
- PB 100 Synonym
- FG 2000 Synonym
- TBBPA Synonym
- FR 1524 Synonym
- NSC 59775 Synonym
- Saytex CP 2000 Synonym
- CP 2000 Synonym
- Flame Cut 120R Synonym
- T 0032 Synonym
- BA 59BP Synonym
- FCP 2010 Synonym
- FR 1525 Synonym
- 2,6-Dibromo-4-[2-(3,5-dibromo-4-hydroxyphenyl)propan-2-yl]phenol Synonym
- Z 58 Synonym
- Taixing HT 108 Synonym
- HT 108 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 543.88 g/mol | CAS Common Chemistry |
| 543.875 g/mol | RDKit | |
| Density | 220.00 g/cm³ | CAS Common Chemistry |
| 220 g/cm3 @ 4 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Tetrabromobisphenol_A | CAS Common Chemistry |
| Name | Tetrabromobisphenol A | CAS Common Chemistry |
| Canonical SMILES | BrC=1C=C(C=C(Br)C1O)C(C2=CC(Br)=C(O)C(Br)=C2)(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C15H12Br4O2/c1-15(2,7-3-9(16)13(20)10(17)4-7)8-5-11(18)14(21)12(19)6-8/h3-6,20-21H,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=VEORPZCZECFIRK-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 179-181 °C | CAS Common Chemistry |
| Heavy Atom Count | 21 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 40.46 Ų | RDKit |
| LogP | 6.4737000000000045 | RDKit |
| 6.4737 | RDKit | |
| 5.92 | chempirical lib | |
| Molar Refractivity | 99.14160000000001 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2 | RDKit |
| Exact Mass | 539.757078024 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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20
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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 = 543.88 g/mol; density = 220.000 g/mL. Edit any field — others recompute live.
