Bromothymol Blue

CAS 76-59-5  ·  C27H28Br2O5S  ·  MW 624.4 g/mol

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3D model Bromothymol Blue, CAS 76-59-5, molecular formula C27H28Br2O5S, molar mass 624.4 g/mol
About Bromothymol Blue

Bromothymol Blue is a chemical compound registered under number CAS 76-59-5, with the molecular formula C27H28Br2O5S, and a molar mass of 624.4 g/mol.

The molecule contains 63 atoms connected by 66 chemical bonds. The full systematic IUPAC name of this compound is 2-bromo-4-[3-(3-bromo-4-hydroxy-2-methyl-5-propan-2-ylphenyl)-1,1-dioxo-2,1lambda6-benzoxathiol-3-yl]-3-methyl-6-propan-2-ylphenol. The interactive 3D model above lets you view the spatial arrangement of the atoms — you can rotate it with the mouse, zoom with the scroll wheel, and switch between skeletal / Ball & Stick / Space Fill visualization modes.

In terms of physicochemical properties, the partition coefficient logP = 7.6 (positive value, a lipophilic compound), polar surface area PSA = 92.2 Ų, 2 donors and 5 hydrogen bond acceptors. These parameters are key when assessing bioavailability and interaction with biomolecules.

Chemical data for this compound comes from PubChem (NIH NLM NCBI), one of the world's largest chemical databases. All information is updated automatically and enriched with GHS hazard statement translations compliant with the CLP Regulation (EC 1272/2008). The widget above may be used for educational, research and commercial purposes.

Physicochemical properties
Molecular formulaC27H28Br2O5S
Masa molowa624.4 g/mol
IUPAC2-bromo-4-[3-(3-bromo-4-hydroxy-2-methyl-5-propan-2-ylphenyl)-1,1-dioxo-2,1lambda6-benzoxathiol-3-yl]-3-methyl-6-propan-2-ylphenol
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
InChIKeyNUHCTOLBWMJMLX-UHFFFAOYSA-N
logP (XLogP3)7.6
PSA92.2 Ų
HBD / HBA2 / 5
PubChem CIDCID 6450 ↗
GHS safety

Signal word: Warning

GHS07
GHS07
Scientific literature

Related literature

2 articles · 0 open access · Sources: PubMed, OpenAlex, Semantic Scholar

Filtry:Eksport:📄 BibTeX📑 RIS📋 EndNote🔧 CSL-JSON

📈 Publication timeline (2 articles)

2004: 1 articles20042025: 1 articles2025

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Dane z PubMed (NIH NLM), OpenAlex (CC0), Semantic Scholar (AI2). AI Summary wygenerowane przez Semantic Scholar TLDR. Artykuły z ikoną wymagają płatnego dostępu.

Synonyms
Bromothymol blue · 76-59-5 · BROMTHYMOL BLUE · Dibromothymolsulfophthalein · Dibromothymolsulfonphthalein · VGU4LM0H96 · NSC7819 · NSC-7819 · CHEBI:86155 · Thymol, 6,6'-(3H-2,1-benzoxathiol-3-ylidene)bis(2-bromo-, S,S-dioxide · Blue, Bromthymol · Blue, Bromothymol · Thymol, 6,6'-(3H-2,1-benzoxathiol-3-ylidene)bis[2-bromo-, S,S-dioxide · RefChem:121663 · DTXCID9047831
Data sources
Related molecules
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License & Provenance

MolGod 3D molecular model
Bromothymol Blue — CAS 76-59-5

License: CC BY-SA 4.0 (source rights NIEUSTALONE — not yet granted for this model)

MolGod License & Provenance Record:
Bromothymol Blue (CAS 76-59-5) — License & Provenance

Source:
Bromothymol Blue (CAS 76-59-5) — MolGod molecule record

Source data: PubChem CID 6450

STL: Download 3D model (1 MB)

SHA-256: 9b49f60973d669585188e59cb82f49a1dac94e0011d8c5b7a608159527b16789

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Source data: PubChem CID 6450

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