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Molecule
1,1′-(1-Methylethylidene)Bis[3,5-Dibromo-4-(2,3-Dibromo-2-Methylpropoxy)Benzene]
CAS: 97416-84-7 · C23H24Br8O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 97416-84-7
- Molecular Formula
- C23H24Br8O2
- Molecular Mass
- 971.68 g/mol
Identifiers
CAS Registry Number
97416-84-7
SMILES
CC(Br)(CBr)COc1c(Br)cc(C(C)(C)c2cc(Br)c(OCC(C)(Br)CBr)c(Br)c2)cc1Br
InChI Key
IYOVSGHZOIZSDC-UHFFFAOYSA-N
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
Names and Synonyms
- 1,1′-(1-Methylethylidene)Bis[3,5-Dibromo-4-(2,3-Dibromo-2-Methylpropoxy)Benzene] Systematic Name
- Benzene, 1,1′-(1-methylethylidene)bis[3,5-dibromo-4-(2,3-dibromo-2-methylpropoxy)- Synonym
- 1,1′-(1-Methylethylidene)bis[3,5-dibromo-4-(2,3-dibromo-2-methylpropoxy)benzene] Synonym
- 2,2-Bis[3,5-dibromo-4-(2,3-dibromo-2-methylpropoxy)phenyl]propane Synonym
- 2,2-Bis[3,5-dibromo-4-(2,3-dibromo-2-methylpropyloxy)phenyl]propane Synonym
- Tetrabromobisphenol A bis(2,3-dibromo-2-methylpropyl ether) Synonym
- SR 130 Synonym
- Pyroguard SR 130 Synonym
- RK 972 Synonym
- 1,1′-(Isopropylidene)bis[3,5-dibromo-4-(2,3-dibromo-2-methylpropoxy)benzene] Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 971.68 g/mol | CAS Common Chemistry |
| 971.6749999999998 g/mol | RDKit | |
| 971.675 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 |
| 10.9171 | RDKit | |
| Molar Refractivity | 169.0539999999997 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4783 | RDKit |
| 0.48 | chempirical lib | |
| Exact Mass | 963.5243268080002 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 |
|---|
200 ppm
180
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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 = 971.68 g/mol. Edit any field — others recompute live.
