4,5,6,7-tetrabromo-1,3,3-trimethyl-1-(2,3,4,5-tetrabromophenyl)-2,3-dihydro-1H-indene

• ChemBase ID: 175781
• Molecular Formular: C18H12Br8
• Molecular Mass: 867.51988
• Monoisotopic Mass: 859.44059638
• SMILES: c1(c(c(c2c(c1Br)C(CC2(c1cc(c(c(c1Br)Br)Br)Br)C)(C)C)Br)Br)Br
• Canonical SMILES: Brc1cc(c(c(c1Br)Br)Br)C1(C)CC(c2c1c(Br)c(Br)c(c2Br)Br)(C)C
• InChI: InChI=1S/C18H12Br8/c1-17(2)5-18(3,6-4-7(19)11(21)14(24)10(6)20)9-8(17)12(22)15(25)16(26)13(9)23/h4H,5H2,1-3H3
• InChIKey: MVUXOUVWNWWKOU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,5,6,7-tetrabromo-1,3,3-trimethyl-1-(2,3,4,5-tetrabromophenyl)-2,3-dihydro-1H-indene
• IUPAC Traditional name: 4,5,6,7-tetrabromo-1,3,3-trimethyl-1-(2,3,4,5-tetrabromophenyl)-2H-indene
• Synonyms: Octabromo-1,1,3-trimethyl-3-phenylindane; 4,5,6,7-Tetrabromo-2,3-dihydro-1,1,3-trimethyl-3-(2,3,4,5-tetrabromophenyl)-1H-indene; 1,1,3-Trimethyl-4,5,6,7-tetrabromo-3-(2,3,4,5-tetrabromophenyl)indane; OctaInd

Database IDs

• CAS Number: 1084889-51-9
• PubChem SID: 164231691
• PubChem CID: 71751282

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 11.438889
• LogD (pH = 7.4): 11.438889
• Log P: 11.438889
• Molar Refractivity: 148.5584 cm^3
• Polarizability: 54.26223 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: false

DETAILS

Toronto Research Chemicals - O237100

OctaInd is a commercial brominated flame retardant (BFR) used in styrenic and engineering thermoplastics.

REFERENCES

• Andersson, P., et al.: Environ. Toxicol. Chem., 25, 1275 (2006)
• Richardson, S., et al.: Anal. Chem., 79, 4295 (2006)