1,3,5-tribromo-2-[2-(2,4,6-tribromophenoxy)ethoxy]benzene

• ChemBase ID: 162420
• Molecular Formular: C14H8Br6O2
• Molecular Mass: 687.63612
• Monoisotopic Mass: 681.5624515
• SMILES: c1c(cc(c(c1Br)OCCOc1c(cc(cc1Br)Br)Br)Br)Br
• Canonical SMILES: Brc1cc(Br)cc(c1OCCOc1c(Br)cc(cc1Br)Br)Br
• 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
• InChIKey: YATIGPZCMOYEGE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3,5-tribromo-2-[2-(2,4,6-tribromophenoxy)ethoxy]benzene
• IUPAC Traditional name: 1,3,5-tribromo-2-[2-(2,4,6-tribromophenoxy)ethoxy]benzene
• Synonyms: 1,1'-[1,2-Ethanediylbis(oxy)]bis[2,4,6-tribromobenzene; BTBPE; FF 680; FI 680; FM 680; FireMaster 680; FireMaster FF 680; 1,2-Bis(2,4,6-tribromophenoxy)ethane

Database IDs

• CAS Number: 37853-59-1
• PubChem SID: 162256555
• PubChem CID: 37840

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 8.07214
• LogD (pH = 7.4): 8.07214
• Log P: 8.07214
• Molar Refractivity: 108.8102 cm^3
• Polarizability: 43.211285 Å^3
• Polar Surface Area: 18.46 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

DETAILS

Toronto Research Chemicals - B585425

One of the major "novel" brominated flame retardants (NBFRs) from varous polymer materials. An environmental pollutant.

REFERENCES

• Zhu, L., et al.: Environ. Sci. Technol., 40, 3711 (2006)
• Qui, X., et al.: Environ. Sci. Technol., 42, 31 (2006)
• Stone, R., et al.: Science, 325, 1055 (2006)