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Bromo Cresol Purple Indicator AR

CAT: 0459-286765-01Size: 5 gDry Ice: NoHazardous: No
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CAS Number
115-40-2

Chemical Information

Bromocresol Purple

Bromocresol purple is a member of the class of 2,1-benzoxathioles that is 2,1-benzoxathiole 1,1-dioxide in which both of the hydrogens at position 3 have been substituted by 3-bromo-4-hydroxy-5-methylphenyl groups. A hydrophilic dye that is used as a pH indicator and to measure serum albumin concentrations. It has a role as a dye, an acid-base indicator and a two-colour indicator. It is a polyphenol, an organobromine compound, a 2,1-benzoxathiole, a sultone and an arenesulfonate ester.

CAS Number115-40-2
PubChem CID8273
IUPAC Name2-bromo-4-[3-(3-bromo-4-hydroxy-5-methylphenyl)-1,1-dioxo-2,1lambda6-benzoxathiol-3-yl]-6-methylphenol
Molecular FormulaC21H16Br2O5S
Molecular Weight540.2
XLogP5.1
Topological Polar Surface Area92.2
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count5
Rotatable Bond Count2
Heavy Atom Count29
Formal Charge0
Complexity680
SMILES
CC1=CC(=CC(=C1O)Br)C2(C3=CC=CC=C3S(=O)(=O)O2)C4=CC(=C(C(=C4)C)O)Br
InChI
InChI=1S/C21H16Br2O5S/c1-11-7-13(9-16(22)19(11)24)21(14-8-12(2)20(25)17(23)10-14)15-5-3-4-6-18(15)29(26,27)28-21/h3-10,24-25H,1-2H3
InChIKey
ABIUHPWEYMSGSR-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Bromocresol Purple
CAS: 115-40-2
CID: 8273
Formula: C21H16Br2O5S
MW: 540.2
Interactive 3D Structure
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View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight540.2
XLogP35.1
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count5
Rotatable Bond Count2
Exact Mass539.90647
Monoisotopic Mass537.90852
Topological Polar Surface Area92.2 Ų
Heavy Atom Count29
Formal Charge0
Complexity680
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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