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Bromocresol purple-bromothymol blue mixed indicator - 0.2% (w/v) in methanol (methanol), high purity , CAS No.115-40-2

13 Citations

COA

Grade & Purity:

0.2% (w/v) in methanol (methanol)

Cas Number: 115-40-2
Molecular Weight: 540.22
PubChem CID: 8273

In stock

Item Number

B196443

Grouped product items
SKU	Size	Availability	Price	Qty
B196443-500ml	500ml	Available within 4-8 weeks(?) Items will be manufactured post-order and can take 4-8 weeks. Thank you for your patience!	$163.90

Basic Description

Synonyms	Bromocresol purple \| 115-40-2 \| BROMCRESOL PURPLE \| 3,3-Bis(3-bromo-4-hydroxy-5-methylphenyl)-3H-benzo[c][1,2]oxathiole 1,1-dioxide \| 5,5'-Dibromo-o-cresolsulfonphthalein \| HSDB 7729 \| 201C22C3EC \| NSC374134 \| NSC-374134 \| Phenol, 4,4'-(1,1-dioxido-3H-2,1-benzoxathiol-3-yl
Specifications & Purity	0.2% (w/v) in methanol (methanol)
Shipped In	Normal

Taxonomic Classification

Taxonomy Tree

Kingdom Organic compounds
- Superclass Organoheterocyclic compounds
  - Class Benzofurans
    - Subclass Benzofuranones

Kingdom	Organic compounds
Superclass	Organoheterocyclic compounds
Class	Benzofurans
Subclass	Benzofuranones
Intermediate Tree Nodes	Not available
Direct Parent	Benzofuranones
Alternative Parents	Phthalides Benzoxathioles Ortho cresols O-bromophenols Toluenes Bromobenzenes Organosulfonic acid esters Aryl bromides Oxacyclic compounds Organooxygen compounds Organobromides Organic oxides Hydrocarbon derivatives
Molecular Framework	Aromatic heteropolycyclic compounds
Substituents	Benzofuranone - Phthalide - Benzoxathiole - 2-halophenol - 2-bromophenol - O-cresol - Bromobenzene - Halobenzene - Toluene - Phenol - Aryl bromide - Aryl halide - Monocyclic benzene moiety - Benzenoid - Organosulfonic acid ester - Organosulfonic acid or derivatives - Organic sulfonic acid or derivatives - Oxacycle - Organic oxygen compound - Hydrocarbon derivative - Organic oxide - Organohalogen compound - Organobromide - Organooxygen compound - Aromatic heteropolycyclic compound
Description	This compound belongs to the class of organic compounds known as benzofuranones. These are organic compounds containing a benzene ring fused to a furanone.
External Descriptors	organobromine compound - polyphenol - arenesulfonate ester - 2,1-benzoxathiole - sultone
1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61. DOI: 10.1186/s13321-016-0174-y

Names and Identifiers

IUPAC Name	2-bromo-4-[3-(3-bromo-4-hydroxy-5-methylphenyl)-1,1-dioxo-2,1λ6-benzoxathiol-3-yl]-6-methylphenol
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
Smiles	CC1=CC(=CC(=C1O)Br)C2(C3=CC=CC=C3S(=O)(=O)O2)C4=CC(=C(C(=C4)C)O)Br
Isomeric SMILES	CC1=CC(=CC(=C1O)Br)C2(C3=CC=CC=C3S(=O)(=O)O2)C4=CC(=C(C(=C4)C)O)Br
Molecular Weight	540.22
Reaxy-Rn	359618
Reaxys-RN_link_address	https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=359618&ln=

Certificates（CoA,COO,BSE/TSE and Analysis Chart)

C of A & Other Certificates(BSE/TSE, COO):

Analytical Chart:

Chemical and Physical Properties

Melt Point(°C)	245°C
Molecular Weight	540.200 g/mol
XLogP3	5.100
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	2
Exact Mass	539.906 Da
Monoisotopic Mass	537.909 Da
Topological Polar Surface Area	92.200 Å²
Heavy Atom Count	29
Formal Charge	0
Complexity	680.000
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
The total count of all stereochemical bonds	0
Covalently-Bonded Unit Count	1

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