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Bromocresol Purple

CAT: 0572-TRC-B682555-10GSize: 10 gDry Ice: NoHazardous: No
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CAT#:0572-TRC-B682555-10GSize:10 g
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
115-40-2
Synonyms
3,3-Bis(3-bromo-4-hydroxy-5-methylphenyl)-3H-benzo[c][1,2]oxathiole 1,1-dioxide;
Hazard Statement
Not a hazardous substance according to GHS.
Smiles
CC1=C(C(=CC(=C1)C2(C3=CC=CC=C3S(=O)(=O)O2)C4=CC(=C(C(=C4)Br)O)C)Br)O
Molecular Formula
C21H16Br2O5S
Molecular Weight
540.22
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
Additionnal Information
IUPAC name: 2-bromo-4-[3-(3-bromo-4-hydroxy-5-methylphenyl)-1,1-dioxo-2,1$l^{6}-benzoxathiol-3-yl]-6-methylphenol
Shipping Conditions
Room Temperature
Storage Conditions
-20°C

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
Loading 3D structure...
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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