1,2-bis[2-(2H5)ethyl(2H12)hexyl] 3,4,5,6-tetrabromobenzene-1,2-dicarboxylate

• ChemBase ID: 177221
• Molecular Formular: C24H34Br4O4
• Molecular Mass: 706.14036
• Monoisotopic Mass: 701.91905757
• SMILES: c1(c(c(c(c(c1C(=O)OCC(CCCC)CC)C(=O)OCC(CCCC)CC)Br)Br)Br)Br
• Canonical SMILES: CCCCC(COC(=O)c1c(C(=O)OCC(CCCC)CC)c(Br)c(c(c1Br)Br)Br)CC
• InChI: InChI=1S/C24H34Br4O4/c1-5-9-11-15(7-3)13-31-23(29)17-18(20(26)22(28)21(27)19(17)25)24(30)32-14-16(8-4)12-10-6-2/h15-16H,5-14H2,1-4H3
• InChIKey: UUEDINPOVKWVAZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,2-bis[2-(^2H₅)ethyl(^2H₁₂)hexyl] 3,4,5,6-tetrabromobenzene-1,2-dicarboxylate
• IUPAC Traditional name: 1,2-bis[2-(^2H₅)ethyl(^2H₁₂)hexyl] 3,4,5,6-tetrabromophthalate
• Synonyms: 3,4,5,6-Tetrabromo-1,2-benzenedicarboxylic Acid 1,2-Bis(2-ethylhexyl-d34) Ester; Bis(2-ethylhexyl-d34) Tetrabromophthalate; DP 45; Di(2-ethylhexyl-34) Tetrabromophthalate; Uniplex FRP 45-d34; TBPH-d34; Pyronil 45-d34

Database IDs

• PubChem SID: 164233131
• PubChem CID: 71751903

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 11.100366
• LogD (pH = 7.4): 11.100366
• Log P: 11.100366
• Molar Refractivity: 144.8962 cm^3
• Polarizability: 56.529686 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 16
• Lipinski's Rule of Five: false

DETAILS

Toronto Research Chemicals - P997652

Labelled Pyronil 45 (P997650). Pyronil 45 is a brominated phthalate derivative used in flame-retardant polyvinyl chloride compositions.

REFERENCES

• Davis, E., et al.: Environ. Sci. Technol., 43, 5739 (2009)