Tetrabromophenol blue

CAT: 0063-11158590-01Size: 1 gDry Ice: NoHazardous: No

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CAT#:0063-11158590-01Size:1 g

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CAS Number

4430-25-5

Chemical Information

Tetrabromophenol blue

Tetrabromophenol blue is a member of benzofurans.

CAS Number	4430-25-5
PubChem CID	78159
IUPAC Name	2,6-dibromo-4-[4,5,6,7-tetrabromo-3-(3,5-dibromo-4-hydroxyphenyl)-1,1-dioxo-2,1lambda6-benzoxathiol-3-yl]phenol
Molecular Formula	C19H6Br8O5S
Molecular Weight	985.5
XLogP	8.8
Topological Polar Surface Area	92.2
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	2
Heavy Atom Count	33
Formal Charge	0
Complexity	791

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

CAS: 4430-25-5

CID: 78159

Formula: C19H6Br8O5S

MW: 985.5

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	985.5
XLogP3	8.8
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	2
Exact Mass	985.33210
Monoisotopic Mass	977.34030
Topological Polar Surface Area	92.2 Å²
Heavy Atom Count	33
Formal Charge	0
Complexity	791
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

Catalog	Name
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