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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
Names and Synonyms:
Tetrabromobisphenol A
Phenol, 4,4′-(1-methylethylidene)bis[2,6-dibromo-
Phenol, 4,4′-isopropylidenebis[2,6-dibromo-
4,4′-(1-Methylethylidene)bis[2,6-dibromophenol]
Firemaster BP 4A
2,2-Bis(3,5-dibromo-4-hydroxyphenyl)propane
2,2-Bis(4-hydroxy-3,5-dibromophenyl)propane
3,5,3′,5′-Tetrabromobisphenol A
Tetrabromobisphenol A
Bromdian
2,2′,6,6′-Tetrabromobisphenol A
Fire Guard 2000
Tetrabromodian
BA 59
4,4′-Isopropylidenebis[2,6-dibromophenol]
3,3′,5,5′-Tetrabromobisphenol A
Tetrabromodiphenylolpropane
Saytex RB 100PC
BA 59P
Flame Cut 120G
Saytex RB 100
GLCBA 59P
RB 100
PB 100
FG 2000
TBBPA
FR 1524
NSC 59775
Saytex CP 2000
CP 2000
Flame Cut 120R
T 0032
BA 59BP
FCP 2010
FR 1525
2,6-Dibromo-4-[2-(3,5-dibromo-4-hydroxyphenyl)propan-2-yl]phenol
Z 58
Taixing HT 108
HT 108
Identifiers:
SMILES:
CC(C)(c1cc(Br)c(O)c(Br)c1)c1cc(Br)c(O)c(Br)c1
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
Key Properties
Melting Point
179-181 °C
CAS Common Chemistry
Density
220.00 g/cm³
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 | 543.88 g/mol | CAS Common Chemistry |
| 543.875 g/mol | RDKit | |
| 539.757078024 g/mol | RDKit | |
| Density | 220.00 g/cm³ | CAS Common Chemistry |
| 220 g/cm3 @ Temp: 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 |
| Molar Refractivity | 99.14160000000001 | RDKit |
