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Molecule
Tetrabromobisphenol S Bis(2,3-Dibromopropyl Ether)
CAS: 42757-55-1 · C18H14Br8O4S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 42757-55-1
- Molecular Formula
- C18H14Br8O4S
- Molecular Mass
- 965.61 g/mol
Identifiers
CAS Registry Number
42757-55-1
SMILES
O=S(=O)(c1cc(Br)c(OCC(Br)CBr)c(Br)c1)c1cc(Br)c(OCC(Br)CBr)c(Br)c1
InChI Key
CWZVMVIHYSYLSI-UHFFFAOYSA-N
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
Names and Synonyms
- Tetrabromobisphenol S Bis(2,3-Dibromopropyl Ether) Synonym
- Benzene, 1,1′-sulfonylbis[3,5-dibromo-4-(2,3-dibromopropoxy)- Synonym
- 1,1′-Sulfonylbis[3,5-dibromo-4-(2,3-dibromopropoxy)benzene] Synonym
- Bis[3,5-dibromo-4-(2,3-dibromopropoxy)phenyl] sulfone Synonym
- Nonnen PR 2 Synonym
- 4,4′-Bis(2,3-dibromopropoxy)-3,3′,5,5′-tetrabromodiphenyl sulfone Synonym
- PR 2 Synonym
- Flame Cut 161R Synonym
- Tetrabromobisphenol S bis(2,3-dibromopropyl ether) Synonym
- Nonnen 52 Synonym
- Fire Cut P 65CN Synonym
- Nonnen PR 2H Synonym
- XZ 6600 Synonym
- 1,3-Dibromo-5-[3,5-dibromo-4-(2,3-dibromopropoxy)phenyl]sulfonyl-2-(2,3-dibromopropoxy)benzene Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 965.61 g/mol | CAS Common Chemistry |
| 965.6049999999998 g/mol | RDKit | |
| 965.605 g/mol | RDKit | |
| 965.598 g/mol | chempirical lib | |
| 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 |
| 52.6 Ų | RDKit | |
| LogP | 8.643799999999999 | RDKit |
| 8.6438 | RDKit | |
| Molar Refractivity | 153.14379999999983 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3333 | RDKit |
| 0.33 | chempirical lib | |
| Exact Mass | 957.4079767280002 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
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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 = 965.61 g/mol. Edit any field — others recompute live.
