1,4-Dibromo-2-(4-bromophenoxy)benzene - CAS 65075-08-3
Catalog: |
BB068187 |
Product Name: |
1,4-Dibromo-2-(4-bromophenoxy)benzene |
CAS: |
65075-08-3 |
Synonyms: |
BDE 31; PBDE 31 |
IUPAC Name: | 1,4-dibromo-2-(4-bromophenoxy)benzene |
Description: | 1,4-Dibromo-2-(4-bromophenoxy)benzene is a brominated flame retardant with endocrine disrupting potency. Organic pollutant. |
Molecular Weight: | 406.9 |
Molecular Formula: | C12H7Br3O |
Canonical SMILES: | C1=CC(=CC=C1OC2=C(C=CC(=C2)Br)Br)Br |
InChI: | InChI=1S/C12H7Br3O/c13-8-1-4-10(5-2-8)16-12-7-9(14)3-6-11(12)15/h1-7H |
InChI Key: | PURZBWMLFRWRMG-UHFFFAOYSA-N |
References: | Papa, E., et al. Chem. Res. Toxicol., 23, 946 (2010); Xu, H., et al. Chemosphere, 66, 1998 (2007). |
Complexity: | 216 |
Compound Is Canonicalized: | Yes |
Covalently-Bonded Unit Count: | 1 |
Defined Atom Stereocenter Count: | 0 |
Defined Bond Stereocenter Count: | 0 |
Exact Mass: | 405.80265 |
Formal Charge: | 0 |
Heavy Atom Count: | 16 |
Hydrogen Bond Acceptor Count: | 1 |
Hydrogen Bond Donor Count: | 0 |
Isotope Atom Count: | 0 |
Monoisotopic Mass: | 403.8047 |
Rotatable Bond Count: | 2 |
Topological Polar Surface Area: | 9.2Ų |
Undefined Atom Stereocenter Count: | 0 |
Undefined Bond Stereocenter Count: | 0 |
XLogP3: | 5.5 |
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