1,3,5-tribromo-2-(2,3-dibromopropoxy)benzene

• ChemBase ID: 162722
• Molecular Formular: C9H7Br5O
• Molecular Mass: 530.67128
• Monoisotopic Mass: 525.64137484
• SMILES: c1c(cc(c(c1Br)OCC(CBr)Br)Br)Br
• Canonical SMILES: BrCC(COc1c(Br)cc(cc1Br)Br)Br
• InChI: InChI=1S/C9H7Br5O/c10-3-6(12)4-15-9-7(13)1-5(11)2-8(9)14/h1-2,6H,3-4H2
• InChIKey: QXWYPAKUEHGJSG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3,5-tribromo-2-(2,3-dibromopropoxy)benzene
• IUPAC Traditional name: 1,3,5-tribromo-2-(2,3-dibromopropoxy)benzene
• Synonyms: 1,3,5-Tribromo-2-(2,3-dibromopropoxy)benzene; 2,3-Dibromopropyl 2,4,6-Tribromophenyl Ether; 2,4,6-Tribromophenyl 2,3-Dibromopropyl Ether; Bromkal 73-5PE

Database IDs

• CAS Number: 35109-60-5
• PubChem SID: 162256857
• PubChem CID: 118216

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 5.88157
• LogD (pH = 7.4): 5.88157
• Log P: 5.88157
• Molar Refractivity: 79.7134 cm^3
• Polarizability: 31.729277 Å^3
• Polar Surface Area: 9.23 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

DETAILS

Toronto Research Chemicals - B678800

A brominated flame retardant.

REFERENCES

• Haglund, P., et al.: Environ. Sci. Technol., 31, 3281 (1997)
• De Boer, J., et al.: Nature, 394, 28 (1997)