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Molecule
Decabromodiphenylethane
CAS: 84852-53-9 · C14H4Br10
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 84852-53-9
- Molecular Formula
- C14H4Br10
- Molecular Mass
- 971.23 g/mol
Identifiers
CAS Registry Number
84852-53-9
SMILES
Brc1c(Br)c(Br)c(CCc2c(Br)c(Br)c(Br)c(Br)c2Br)c(Br)c1Br
InChI Key
BZQKBFHEWDPQHD-UHFFFAOYSA-N
InChI
InChI=1S/C14H4Br10/c15-5-3(6(16)10(20)13(23)9(5)19)1-2-4-7(17)11(21)14(24)12(22)8(4)18/h1-2H2
Names and Synonyms
- Decabromodiphenylethane Common Name
- Benzene, 1,1′-(1,2-ethanediyl)bis[2,3,4,5,6-pentabromo- Synonym
- 1,1′-(1,2-Ethanediyl)bis[2,3,4,5,6-pentabromobenzene] Synonym
- 1,2-Bis(pentabromophenyl)ethane Synonym
- Decabromodiphenylethane Synonym
- Decadiphenyl 8010 Synonym
- Saytex 8010 Synonym
- Planelon BDE Synonym
- S 8010 Synonym
- 1,2-Bis(2,3,4,5,6-pentabromophenyl)ethane Synonym
- Firemaster 2100 Synonym
- Ethylenebis(pentabromobiphenyl) Synonym
- FCP 801 Synonym
- Ethylenebispentabromobenzene Synonym
- RDT 3 Synonym
- CG 801 Synonym
- Bis(pentabromophenyl)ethane Synonym
- Saytex 4010 Synonym
- F 8010 Synonym
- Yabao 8010 Synonym
- FR 105 Synonym
- FR 1410 Synonym
- RDT 3K Synonym
- 1,2-Bis(pentabromodiphenyl)ethane Synonym
- DBDPE Synonym
- HP 8010 Synonym
- 1,2,3,4,5-Pentabromo-6-[2-(2,3,4,5,6-pentabromophenyl)ethyl]benzene Synonym
- 802A Synonym
- Fire Cut FCP 801 Synonym
- Firemaster FM 2100R Synonym
- FM 2100R Synonym
- RTD 3 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 971.23 g/mol | CAS Common Chemistry |
| 971.226 g/mol | RDKit | |
| Canonical SMILES | BrC=1C(Br)=C(Br)C(=C(Br)C1Br)CCC=2C(Br)=C(Br)C(Br)=C(Br)C2Br | CAS Common Chemistry |
| InChI | InChI=1S/C14H4Br10/c15-5-3(6(16)10(20)13(23)9(5)19)1-2-4-7(17)11(21)14(24)12(22)8(4)18/h1-2H2 | CAS Common Chemistry |
| InChI Key | InChIKey=BZQKBFHEWDPQHD-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 334-337 °C | CAS Common Chemistry |
| Name | Decabromodiphenylethane | CAS Common Chemistry |
| Heavy Atom Count | 24 | RDKit |
| Hydrogen Bond Acceptors | 0 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 0.0 Ų | RDKit |
| LogP | 11.096799999999998 | RDKit |
| 11.0968 | RDKit | |
| 10.66 | chempirical lib | |
| Molar Refractivity | 137.29199999999994 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1429 | RDKit |
| 0.14 | chempirical lib | |
| Exact Mass | 961.2146711280002 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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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.
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MW = 971.23 g/mol. Edit any field — others recompute live.
