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3′,3′′,5′,5′′-Tetrabromophenolphthalein

CAT: 0024-sc-214191Size: 25 gDry Ice: NoHazardous: No
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CAT#:0024-sc-214191Size:25 g
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CAS Number
1301-20-8

Chemical Information

Tetrabromophenolphthalein

RN given refers to cpd with locants as specified; structure

CAS Number1301-20-8
PubChem CID65569
IUPAC Name3,3-bis(3,5-dibromo-4-hydroxyphenyl)-2-benzofuran-1-one
Molecular FormulaC20H10Br4O4
Molecular Weight633.9
XLogP6.4
Topological Polar Surface Area66.8
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count4
Rotatable Bond Count2
Heavy Atom Count28
Formal Charge0
Complexity551
SMILES
C1=CC=C2C(=C1)C(=O)OC2(C3=CC(=C(C(=C3)Br)O)Br)C4=CC(=C(C(=C4)Br)O)Br
InChI
InChI=1S/C20H10Br4O4/c21-13-5-9(6-14(22)17(13)25)20(10-7-15(23)18(26)16(24)8-10)12-4-2-1-3-11(12)19(27)28-20/h1-8,25-26H
InChIKey
OBRGVMYQZVQHGO-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Tetrabromophenolphthalein
CAS: 1301-20-8
CID: 65569
Formula: C20H10Br4O4
MW: 633.9
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight633.9
XLogP36.4
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count4
Rotatable Bond Count2
Exact Mass633.72716
Monoisotopic Mass629.73126
Topological Polar Surface Area66.8 Ų
Heavy Atom Count28
Formal Charge0
Complexity551
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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