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113588-14-0 | Benzene, tetrabromobis(2,3,4,5,6-pentabromophenoxy)-
CAS No: 113588-14-0 Catalog No: AG00092Y MDL No:
Product Description
Catalog Number:
AG00092Y
Chemical Name:
Benzene, tetrabromobis(2,3,4,5,6-pentabromophenoxy)-
CAS Number:
113588-14-0
Molecular Formula:
C18Br14O2
Molecular Weight:
1366.8474
IUPAC Name:
1,2,3,4,5-pentabromo-6-[2,3,4,5-tetrabromo-6-(2,3,4,5,6-pentabromophenoxy)phenoxy]benzene
InChI:
InChI=1S/C18Br14O2/c19-1-3(21)9(27)15(10(28)4(1)22)33-17-13(31)7(25)8(26)14(32)18(17)34-16-11(29)5(23)2(20)6(24)12(16)30
InChI Key:
PJPJSHUNZMHBRI-UHFFFAOYSA-N
SMILES:
Brc1c(Oc2c(Br)c(Br)c(c(c2Br)Br)Br)c(Oc2c(Br)c(Br)c(c(c2Br)Br)Br)c(c(c1Br)Br)Br
Properties
Complexity:
605
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
1366.832g/mol
Formal Charge:
0
Heavy Atom Count:
34
Hydrogen Bond Acceptor Count:
2
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
1366.852g/mol
Monoisotopic Mass:
1352.847g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
18.5A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
14.7
Literature
| Title | Journal |
|---|---|
| Novel methoxylated polybrominated diphenoxybenzene congeners and possible sources in herring gull eggs from the Laurentian Great Lakes of North America. | Environmental science & technology 20111115 |
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