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1,1′-(1-Methylethylidene)Bis[3,5-Dibromo-4-(2,3-Dibromo-2-Methylpropoxy)Benzene]
CAS: 97416-84-7 | C23H24Br8O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
97416-84-7
Molecular Formula:
C23H24Br8O2
Molecular Mass:
971.68 g/mol
Names and Synonyms:
1,1′-(1-Methylethylidene)Bis[3,5-Dibromo-4-(2,3-Dibromo-2-Methylpropoxy)Benzene]
Benzene, 1,1′-(1-methylethylidene)bis[3,5-dibromo-4-(2,3-dibromo-2-methylpropoxy)-
1,1′-(1-Methylethylidene)bis[3,5-dibromo-4-(2,3-dibromo-2-methylpropoxy)benzene]
2,2-Bis[3,5-dibromo-4-(2,3-dibromo-2-methylpropoxy)phenyl]propane
2,2-Bis[3,5-dibromo-4-(2,3-dibromo-2-methylpropyloxy)phenyl]propane
Tetrabromobisphenol A bis(2,3-dibromo-2-methylpropyl ether)
SR 130
Pyroguard SR 130
RK 972
1,1′-(Isopropylidene)bis[3,5-dibromo-4-(2,3-dibromo-2-methylpropoxy)benzene]
Identifiers:
SMILES:
CC(Br)(CBr)COc1c(Br)cc(C(C)(C)c2cc(Br)c(OCC(C)(Br)CBr)c(Br)c2)cc1Br
InChI:
InChI=1S/C23H24Br8O2/c1-21(2,13-5-15(26)19(16(27)6-13)32-11-22(3,30)9-24)14-7-17(28)20(18(29)8-14)33-12-23(4,31)10-25/h5-8H,9-12H2,1-4H3
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 | 971.68 g/mol | CAS Common Chemistry |
| 971.6749999999998 g/mol | RDKit | |
| 963.5243268080002 g/mol | RDKit | |
| Canonical SMILES | BrC=1C=C(C=C(Br)C1OCC(Br)(C)CBr)C(C2=CC(Br)=C(OCC(Br)(C)CBr)C(Br)=C2)(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C23H24Br8O2/c1-21(2,13-5-15(26)19(16(27)6-13)32-11-22(3,30)9-24)14-7-17(28)20(18(29)8-14)33-12-23(4,31)10-25/h5-8H,9-12H2,1-4H3 | CAS Common Chemistry |
| InChI Key | InChIKey=IYOVSGHZOIZSDC-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1,1′-(1-Methylethylidene)bis[3,5-dibromo-4-(2,3-dibromo-2-methylpropoxy)benzene] | CAS Common Chemistry |
| Heavy Atom Count | 33 | 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 | 10.917099999999987 | RDKit |
| Molar Refractivity | 169.0539999999997 | RDKit |
