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Tetrabromobisphenol S Bis(2,3-Dibromopropyl Ether)
CAS: 42757-55-1 | C18H14Br8O4S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
42757-55-1
Molecular Formula:
C18H14Br8O4S
Molecular Mass:
965.61 g/mol
Names and Synonyms:
Tetrabromobisphenol S Bis(2,3-Dibromopropyl Ether)
Benzene, 1,1′-sulfonylbis[3,5-dibromo-4-(2,3-dibromopropoxy)-
1,1′-Sulfonylbis[3,5-dibromo-4-(2,3-dibromopropoxy)benzene]
Bis[3,5-dibromo-4-(2,3-dibromopropoxy)phenyl] sulfone
Nonnen PR 2
4,4′-Bis(2,3-dibromopropoxy)-3,3′,5,5′-tetrabromodiphenyl sulfone
PR 2
Flame Cut 161R
Tetrabromobisphenol S bis(2,3-dibromopropyl ether)
Nonnen 52
Fire Cut P 65CN
Nonnen PR 2H
XZ 6600
1,3-Dibromo-5-[3,5-dibromo-4-(2,3-dibromopropoxy)phenyl]sulfonyl-2-(2,3-dibromopropoxy)benzene
Identifiers:
SMILES:
O=S(=O)(c1cc(Br)c(OCC(Br)CBr)c(Br)c1)c1cc(Br)c(OCC(Br)CBr)c(Br)c1
InChI:
InChI=1S/C18H14Br8O4S/c19-5-9(21)7-29-17-13(23)1-11(2-14(17)24)31(27,28)12-3-15(25)18(16(26)4-12)30-8-10(22)6-20/h1-4,9-10H,5-8H2
Key Properties
Melting Point
125 °C @ Solvent: Glycol monoethyl ether
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 | 965.61 g/mol | CAS Common Chemistry |
| 965.6049999999998 g/mol | RDKit | |
| 957.4079767280002 g/mol | RDKit | |
| Canonical SMILES | O=S(=O)(C1=CC(Br)=C(OCC(Br)CBr)C(Br)=C1)C2=CC(Br)=C(OCC(Br)CBr)C(Br)=C2 | CAS Common Chemistry |
| InChI | InChI=1S/C18H14Br8O4S/c19-5-9(21)7-29-17-13(23)1-11(2-14(17)24)31(27,28)12-3-15(25)18(16(26)4-12)30-8-10(22)6-20/h1-4,9-10H,5-8H2 | CAS Common Chemistry |
| InChI Key | InChIKey=CWZVMVIHYSYLSI-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 125 °C @ Solvent: Glycol monoethyl ether | CAS Common Chemistry |
| Name | Tetrabromobisphenol S bis(2,3-dibromopropyl ether) | CAS Common Chemistry |
| Heavy Atom Count | 31 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 10 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 52.60000000000001 Ų | RDKit |
| LogP | 8.643799999999999 | RDKit |
| Molar Refractivity | 153.14379999999983 | RDKit |
