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Molecule
1,2-Bis(2,4,6-Tribromophenoxy)Ethane
CAS: 37853-59-1 · C14H8Br6O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 37853-59-1
- Molecular Formula
- C14H8Br6O2
- Molecular Mass
- 687.64 g/mol
Identifiers
CAS Registry Number
37853-59-1
SMILES
Brc1cc(Br)c(OCCOc2c(Br)cc(Br)cc2Br)c(Br)c1
InChI Key
YATIGPZCMOYEGE-UHFFFAOYSA-N
InChI
InChI=1S/C14H8Br6O2/c15-7-3-9(17)13(10(18)4-7)21-1-2-22-14-11(19)5-8(16)6-12(14)20/h3-6H,1-2H2
Names and Synonyms
- 1,2-Bis(2,4,6-Tribromophenoxy)Ethane Synonym
- Benzene, 1,1′-[1,2-ethanediylbis(oxy)]bis[2,4,6-tribromo- Synonym
- 1,1′-[1,2-Ethanediylbis(oxy)]bis[2,4,6-tribromobenzene] Synonym
- 1,2-Bis(2,4,6-tribromophenoxy)ethane Synonym
- FireMaster 680 Synonym
- FF 680 Synonym
- FireMaster FF 680 Synonym
- FI 680 Synonym
- FM 680 Synonym
- BTBPE Synonym
- 1,3,5-Tribromo-2-[2-(2,4,6-tribromophenoxy)ethoxy]benzene Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 687.64 g/mol | CAS Common Chemistry |
| 687.6400000000001 g/mol | RDKit | |
| Density | 2.58 g/cm³ | CAS Common Chemistry |
| 2.58 g/cm3 | CAS Common Chemistry | |
| Canonical SMILES | BrC=1C=C(Br)C(OCCOC=2C(Br)=CC(Br)=CC2Br)=C(Br)C1 | CAS Common Chemistry |
| InChI | InChI=1S/C14H8Br6O2/c15-7-3-9(17)13(10(18)4-7)21-1-2-22-14-11(19)5-8(16)6-12(14)20/h3-6H,1-2H2 | CAS Common Chemistry |
| InChI Key | InChIKey=YATIGPZCMOYEGE-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 222-223 °C | CAS Common Chemistry |
| Name | 1,2-Bis(2,4,6-tribromophenoxy)ethane | CAS Common Chemistry |
| Heavy Atom Count | 22 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 18.46 Ų | RDKit |
| LogP | 7.719400000000003 | RDKit |
| 7.7194 | RDKit | |
| 7.04 | chempirical lib | |
| Molar Refractivity | 110.07400000000001 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1429 | RDKit |
| 0.14 | chempirical lib | |
| Exact Mass | 681.5624520960001 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 = 687.64 g/mol; density = 2.580 g/mL. Edit any field — others recompute live.
