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Tetrabromophenol blue

CAT: 0063-11158590-02Size: 5 gDry Ice: NoHazardous: No
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CAT#:0063-11158590-02Size:5 g
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CAS Number
4430-25-5

Chemical Information

Tetrabromophenol blue

Tetrabromophenol blue is a member of benzofurans.

CAS Number4430-25-5
PubChem CID78159
IUPAC Name2,6-dibromo-4-[4,5,6,7-tetrabromo-3-(3,5-dibromo-4-hydroxyphenyl)-1,1-dioxo-2,1lambda6-benzoxathiol-3-yl]phenol
Molecular FormulaC19H6Br8O5S
Molecular Weight985.5
XLogP8.8
Topological Polar Surface Area92.2
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count5
Rotatable Bond Count2
Heavy Atom Count33
Formal Charge0
Complexity791
SMILES
C1=C(C=C(C(=C1Br)O)Br)C2(C3=C(C(=C(C(=C3Br)Br)Br)Br)S(=O)(=O)O2)C4=CC(=C(C(=C4)Br)O)Br
InChI
InChI=1S/C19H6Br8O5S/c20-7-1-5(2-8(21)16(7)28)19(6-3-9(22)17(29)10(23)4-6)11-12(24)13(25)14(26)15(27)18(11)33(30,31)32-19/h1-4,28-29H
InChIKey
QPMIVFWZGPTDPN-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Tetrabromophenol blue
CAS: 4430-25-5
CID: 78159
Formula: C19H6Br8O5S
MW: 985.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight985.5
XLogP38.8
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count5
Rotatable Bond Count2
Exact Mass985.33210
Monoisotopic Mass977.34030
Topological Polar Surface Area92.2 Ų
Heavy Atom Count33
Formal Charge0
Complexity791
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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