Bromothymol blue - Ph.Eur., ACS, indicator , CAS No.76-59-5

CAS: 76-59-5 Cat. No.: B433768 Molecular Weight: 624.38 Beilstein Registry Number: 373934 EC Number: 200-971-2
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GRADE & PURITY Ph.Eur. ? European Pharmacopoeia grade — conforms to Ph.Eur. monographs across EU member states. Use for pharmaceutical work needing European compendial compliance. ACS ? ACS grade — meets American Chemical Society specifications, the analytical benchmark in the US. Use for analytical and QC work needing ACS-defined purity. Indicator ? Indicator grade — characterized dye giving a defined color change at a known transition. Use to signal pH or titration endpoints visually.
Synonyms
Bromothymol blue ACS grade free acid | Phenol, 4,4'-(1,1-dioxido-3H-2,1-benzoxathiol-3-ylidene)bis(2-bromo-3-methyl-6-(1-methylethyl)- | Bromothymol blue | D88674 | Dibromothymolsulfonphthalein | Thymol, 6,6'-(3H-2,1-benzoxathiol-3-ylidene)bis*2-bromo-, S
Storage
Room temperature
Shipped In
Normal
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Size
Status
Price
Qty
5g
B433768-5g
1
$187.90
25g
B433768-25g
1
$474.90
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Why this grade

Ph.Eur., ACS, indicator ACS,Indicator,Ph.Eur. for sensitive chromatographic and analytical workflows requiring minimal baseline interference.

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Storage & shipping

Room temperature Ships Normal Check lot-specific COA for exact specifications.

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Quality documents

SDS, COA, datasheet, and spec sheet available for download. Lot-specific COA accessible via lot number lookup.

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Literature proof

Cited in 61 peer-reviewed publications across chromatography, organic synthesis, and cross-coupling reactions.

Specifications

Synonyms
Bromothymol blue ACS grade free acid | Phenol, 4, 4'-(1, 1-dioxido-3H-2, 1-benzoxathiol-3-ylidene)bis(2-bromo-3-methyl-6-(1-methylethyl)- | Bromothymol blue | D88674 | Dibromothymolsulfonphthalein | Thymol, 6, 6'-(3H-2, 1-benzoxathiol-3-ylidene)bis*2-bromo-, S
Specifications & Purity
Ph.Eur., ACS, indicator
Storage
Room temperature
Shipped In
Normal
Grade
ACS, Indicator, Ph.Eur.
Names and Identifiers
Canonical SmilesCC1=C(C=C(C(=C1Br)O)C(C)C)C2(C3=CC=CC=C3S(=O)(=O)O2)C4=C(C(=C(C(=C4)C(C)C)O)Br)C
IUPAC Name2-bromo-4-[3-(3-bromo-4-hydroxy-2-methyl-5-propan-2-ylphenyl)-1,1-dioxo-2,1λ6-benzoxathiol-3-yl]-3-methyl-6-propan-2-ylphenol
InChIKeyNUHCTOLBWMJMLX-UHFFFAOYSA-N
INCHI1S/C27H28Br2O5S/c1-13(2)17-11-20(15(5)23(28)25(17)30)27(19-9-7-8-10-22(19)35(32,33)34-27)21-12-18(14(3)4)26(31)24(29)16(21)6/h7-14,30-31H,1-6H3
Isomeric SMILES CC1=C(C=C(C(=C1Br)O)C(C)C)C2(C3=CC=CC=C3S(=O)(=O)O2)C4=C(C(=C(C(=C4)C(C)C)O)Br)C
WGK Germany 3
RTECS SJ7450000
Molecular Weight 624.38
Beilstein 373934
Reaxy-Rn 373934
Reaxys-RN_link_address https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=373934&ln=

Documentation

📋 Safety Data Sheet (SDS)

Comprehensive hazard, handling, storage, and regulatory compliance document.

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✅ Certificate of Analysis (COA)

Lot-specific quality data. Enter your lot number to retrieve the exact COA.

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📊 Datasheet

Quick-reference summary of product specifications and applications.

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🔬 Specification Sheet

Full quality attributes and acceptance criteria for this grade.

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Advanced Data

Taxonomic Classification

Taxonomy Tree

KingdomOrganic compounds
SuperclassOrganoheterocyclic compounds
ClassBenzofurans
SubclassBenzofuranones
Intermediate Tree Nodes Not available
Direct ParentBenzofuranones
Alternative Parents Aromatic monoterpenoids  Phthalides  Bicyclic monoterpenoids  Phenylpropanes  Benzoxathioles  Cumenes  Meta cresols  O-bromophenols  Toluenes  Bromobenzenes  Aryl bromides  Organosulfonic acid esters  Oxacyclic compounds  Hydrocarbon derivatives  Organooxygen compounds  Organobromides  Organic oxides  
Molecular FrameworkAromatic heteropolycyclic compounds
Substituents P-cymene - Aromatic monoterpenoid - Benzofuranone - Bicyclic monoterpenoid - Monoterpenoid - Phthalide - Benzoxathiole - Cumene - Phenylpropane - 2-halophenol - M-cresol - 2-bromophenol - Phenol - Bromobenzene - Toluene - Halobenzene - Aryl bromide - Aryl halide - Monocyclic benzene moiety - Benzenoid - Organosulfonic acid ester - Organic sulfonic acid or derivatives - Organosulfonic acid or derivatives - Oxacycle - Organobromide - Hydrocarbon derivative - Organooxygen compound - Organohalogen compound - Organic oxide - Organic oxygen compound - Aromatic heteropolycyclic compound
DescriptionThis 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
3D Structure
Interactive Chemical Structure Model





Associated Targets(Human)
FEN1 Tchem Flap endonuclease 1 (12055 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Mechanisms of Action
Certificates(CoA,COO,BSE/TSE and Analysis Chart)
C of A & Other Certificates(BSE/TSE, COO):
Analytical Chart:

Find and download the COA for your product by matching the lot number on the packaging.

4 results found

Lot NumberCertificate TypeDateItem
C2426090Certificate of AnalysisFeb 05, 2024 B433768
C2426112Certificate of AnalysisFeb 05, 2024 B433768
E2611084Certificate of AnalysisFeb 05, 2024 B433768
H2508077Certificate of AnalysisFeb 05, 2024 B433768
Chemical and Physical Properties
Melt Point(°C)200-202°C
Molecular Weight624.400 g/mol
XLogP37.600
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count5
Rotatable Bond Count4
Exact Mass624 Da
Monoisotopic Mass622.002 Da
Topological Polar Surface Area92.200 Ų
Heavy Atom Count35
Formal Charge0
Complexity818.000
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
The total count of all stereochemical bonds0
Covalently-Bonded Unit Count1
Documents & Articles
Citations of This Product
References
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58. Ruifang Zhang, Dekai Liu, Lei Mao, Guangzhang Liu, Yanhong Zhou, Yaxin Chen, Chun Yang, Zicheng Wu, Wei Jiang, Guangya Zhang.  (2025)  Green and Efficient Fabrication of Polydopamine/Mega-Carbonic Anhydrase Coatings for Direct Air CO2 Capture.  ACS Sustainable Chemistry & Engineering,      [PMID:] [10.1021/acssuschemeng.5c06925]
59. Md Saikat Hossain Bhuiyan, Wenxia Wang, Jin Gao, Xiaochen Jia, Hu Zhao, Md Mijanur Rahman Rajib, Heng Yin.  (2025)  Preharvest application of alginate oligosaccharides enhances the postharvest storage of kiwiberry by regulating cell wall degradation.  POSTHARVEST BIOLOGY AND TECHNOLOGY,      [PMID:] [10.1016/j.postharvbio.2025.114102]
60. Xin Zhang, Dapeng Li, Ke Jiang, Chao Zeng, Mi He, Xiancheng Ma, Chongshan Yang, Ling Li, Tao Wen.  (2026)  MOF-enhanced colorimetric sensor array for early detection of citrus infestation by Bactrocera dorsalis.  POSTHARVEST BIOLOGY AND TECHNOLOGY,      [PMID:] [10.1016/j.postharvbio.2026.114242]
61. Yixuan Jiang, Botao Gao, Yan Dong, Wenzheng An, Juntai Lv, Zehao Kang, Yongbin Zhang, Dongzhi Zhang.  (2026)  A smart wearable microfluidic colorimetric sweat sensing system for concurrent, wireless monitoring of sweat biomarkers and sweat rate.  CHEMICAL ENGINEERING JOURNAL,      [PMID:] [10.1016/j.cej.2026.174786]
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