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2,3,4,5,6-Pentabromotoluene

Catalog Number
ACM87832-1
Product Name
2,3,4,5,6-Pentabromotoluene
Structure
CAS
87-83-2
Category
Plastic Additives
Synonyms
Pentabromotoluene
Description
Pentabromotoluene is a colorless powder. Insoluble in water. (NTP, 1992)
IUPAC Name
1,2,3,4,5-Pentabromo-6-methylbenzene
Molecular Weight
486.62
Molecular Formula
C7H3Br5
Canonical SMILES
CC1=C(C(=C(C(=C1Br)Br)Br)Br)Br
InChI
InChI=1S/C7H3Br5/c1-2-3(8)5(10)7(12)6(11)4(2)9/h1H3
InChI Key
OZHJEQVYCBTHJT-UHFFFAOYSA-N
Boiling Point
356.78 °C
Melting Point
285-286 °C
Purity
98%+
Density
3.0088 g/cm3
Solubility
Insoluble (<1 mg/ml) (NTP, 1992)
Complexity
146
Covalently-Bonded Unit Count
1
Defined Atom Stereocenter Count
0
Defined Bond Stereocenter Count
0
EC Number
201-774-4
Exact Mass
485.61106
Formal Charge
0
Heavy Atom Count
12
Hydrogen Bond Acceptor Count
0
Hydrogen Bond Donor Count
0
Isotope Atom Count
0
MeSH Entry Terms
2,3,4,5,6-pentabromotoluene;pentabromotoluene
Monoisotopic Mass
481.61516
Rotatable Bond Count
0
Topological Polar Surface Area
0 Ų
Undefined Atom Stereocenter Count
0
Undefined Bond Stereocenter Count
0
UNII
87007N97G5
XLogP3
5.7
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