2-(2H5)ethyl(2H12)hexyl 2,3,4,5-tetrabromobenzoate

• ChemBase ID: 168594
• Molecular Formular: C15H18Br4O2
• Molecular Mass: 549.91822
• Monoisotopic Mass: 545.80402782
• SMILES: c1(c(c(c(c(c1)C(=O)OCC(CCCC)CC)Br)Br)Br)Br
• Canonical SMILES: CCCCC(COC(=O)c1cc(Br)c(c(c1Br)Br)Br)CC
• InChI: InChI=1S/C15H18Br4O2/c1-3-5-6-9(4-2)8-21-15(20)10-7-11(16)13(18)14(19)12(10)17/h7,9H,3-6,8H2,1-2H3
• InChIKey: HVDXCGSGEQKWGB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(^2H₅)ethyl(^2H₁₂)hexyl 2,3,4,5-tetrabromobenzoate
• IUPAC Traditional name: 2-(^2H₅)ethyl(^2H₁₂)hexyl 2,3,4,5-tetrabromobenzoate
• Synonyms: 2,3,4,5-Tetrabromobenzoic Acid 2-Ethylhexyl-d17 Ester; TBB-d17; 2-Ethylhexyl 2,3,4,5-Tetrabromobenzoate-d17

Database IDs

• PubChem SID: 162262726
• PubChem CID: 71316601

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 8.074311
• LogD (pH = 7.4): 8.074311
• Log P: 8.074311
• Molar Refractivity: 100.7227 cm^3
• Polarizability: 39.459698 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

DETAILS

Toronto Research Chemicals - E918782

Labelled 2-Ethylhexyl 2,3,4,5-Tetrabromobenzoate (E918780). 2-Ethylhexyl 2,3,4,5-Tetrabromobenzoate is a new brominated flame retardant in air.

REFERENCES

• Gouteux, B., et al.: Environ. Sci. Technol., 42, 9039 (2008)
• Lee, E., et al.: J. Toxicol. Sci., 2010, 35, 535 (2008)
• Arp, H., et al.: J. Environ. Monit., 13, 505 (2008)