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115-40-2

115-40-2 structural image
Product Name: Bromocresol Purple
Formula: C21H16Br2O5S
Synonyms: 5′,5′′-Dibromo-o-cresolsulfonephthalein sodium salt;5′,5′′-Dibromo-o-cresolsulfonphthalein;5,5′-Dibromo-o-cresolsulfonphthalein;Bromcresol purple sultone form;Bromocresol purple
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CHEMICAL AND PHYSICAL PROPERTIES

Physical Description Odorless, pale-yellow to purple solid; Available as pure compound, monosodium salt, and dilute solutions; [CHEMINFO]
Color/Form Minute, slightly yellow crystals
Melting Point 241.5 °C
Solubility Soluble in alcohol, dilute alkalies
Dissociation Constants pKa = 6.3
Chemical Classes Dyes -> Indicator Dyes

SAFETY INFORMATION

Signal word Warning
Pictogram(s)

Exclamation Mark
Irritant
GHS07
GHS Hazard Statements H315:Skin corrosion/irritation
H319:Serious eye damage/eye irritation
H335:Specific target organ toxicity, single exposure;Respiratory tract irritation
Precautionary Statement Codes P261:Avoid breathing dust/fume/gas/mist/vapours/spray.
P264:Wash hands thoroughly after handling.
P264:Wash skin thouroughly after handling.
P280:Wear protective gloves/protective clothing/eye protection/face protection.
P304+P340:IF INHALED: Remove victim to fresh air and Keep at rest in a position comfortable for breathing.
P305+P351+P338:IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses, if present and easy to do. Continuerinsing.
P405:Store locked up.

COMPUTED DESCRIPTORS

Molecular Weight 540.2 g/mol
XLogP3 5.1
Hydrogen Bond Donor Count 2
Hydrogen Bond Acceptor Count 5
Rotatable Bond Count 2
Exact Mass 539.90647 g/mol
Monoisotopic Mass 537.90852 g/mol
Topological Polar Surface Area 92.2 Ų
Heavy Atom Count 29
Formal Charge 0
Complexity 680
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

PRODUCT INTRODUCTION

description

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 an acid-base indicator, a dye and a two-colour indicator. It is a 2,1-benzoxathiole, an arenesulfonate ester, an organobromine compound, a sultone and a polyphenol.

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