Bromocresol green - Moligand™, Ph.Eur., ACS, indicator , CAS No.76-60-8

CAS: 76-60-8 Cat. No.: B433769 分子式: C₂₁H₁₄Br₄O₅S 分子量: 698.01 Beilstein Registry Number: 372527 EC番号: 200-972-8

GRADE & PURITY Moligand™, Ph.Eur., ACS, Indicator

Synonyms

3',5',5''-Tetrabrom-m-cresolsulfonephthalein | BROMOCRESOL GREEN, ACS | m-Cresol,4'-(3H-2,1-benzoxathiol-3-ylidene)bis[2,6-dibromo-, S,S-dioxide | Phenol,4'-(3H-2,1-benzoxathiol-3-ylidene)bis[2,6-dibromo-3-methyl-, S,S-dioxide | Verde de bromocresol | 3',

Storage

Room temperature

Specifications

同義語

3',5',5''-Tetrabrom-m-cresolsulfonephthalein | BROMOCRESOL GREEN, ACS | m-Cresol,4'-(3H-2,1-benzoxathiol-3-ylidene)bis[2,6-dibromo-, S,S-dioxide | Phenol,4'-(3H-2,1-benzoxathiol-3-ylidene)bis[2,6-dibromo-3-methyl-, S,S-dioxide | Verde de bromocresol | 3',

仕様と純度

Moligand™, Ph.Eur., ACS, indicator

保管条件

Room temperature

等級

ACS, Moligand™, Ph.Eur., 指標

名前と識別子

カノニカル・スマイル

CC1=C(C(=C(C=C1C2(C3=CC=CC=C3S(=O)(=O)O2)C4=CC(=C(C(=C4C)Br)O)Br)Br)O)Br

IUPAC Name

2,6-dibromo-4-[3-(3,5-dibromo-4-hydroxy-2-methylphenyl)-1,1-dioxo-2,1λ6-benzoxathiol-3-yl]-3-methylphenol

InChIKey

FRPHFZCDPYBUAU-UHFFFAOYSA-N

INCHI

1S/C21H14Br4O5S/c1-9-12(7-14(22)19(26)17(9)24)21(13-8-15(23)20(27)18(25)10(13)2)11-5-3-4-6-16(11)31(28,29)30-21/h3-8,26-27H,1-2H3

異性体SMILES

CC1=C(C(=C(C=C1C2(C3=CC=CC=C3S(=O)(=O)O2)C4=CC(=C(C(=C4C)Br)O)Br)Br)O)Br

WGKドイツ

3

分子量

698.01

Beilstein

372527

Reaxy-Rn

372527

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=372527&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • 分類 Benzofurans
      • Subclass Benzofuranones

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• 分類: Benzofurans
• Subclass: Benzofuranones
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzofuranones
• Alternative Parents: Phthalides Benzoxathioles O-bromophenols Meta cresols 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 - M-cresol - 2-bromophenol - 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
• 説明: 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: Not available

Data sources

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

関連ターゲット（人間）

SLCO2A1 Tchem Solute carrier organic anion transporter family member 2A1 (1 Activities)

Discover Target: SLCO2A1

Activity Type	Activity Value -log(M)	Mechanism of Action	Activity Reference	Publications (PubMed IDs)

関連ターゲット（非人間）

Cavia porcellus (23802 Activities)

Explore this target

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Slc22a6 Solute carrier family 22 member 6 (141 Activities)

Discover Target: Slc22a6

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

作用メカニズム

化学的性質と物理的性質

• 融点（°C）: 225°C
• 分子量: 698.000 g/mol
• XLogP3: 6.500
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 2
• Exact Mass: 697.725 Da
• Monoisotopic Mass: 693.73 Da
• Topological Polar Surface Area: 92.200 Ų
• Heavy Atom Count: 31
• Formal Charge: 0
• Complexity: 742.000
• 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

よくある質問

What is Moligand??

Moligand? is one of Aladdin Scientific's premium product lines, formulated for high-purity applications across multiple workflows. Compared to standard grades in the same workflow, Moligand? products typically offer tighter specifications, more rigorous QC, and stronger lot-to-lot consistency.

What does Ph.Eur. mean?

Ph.Eur. indicates that the material complies with the published monographs of the relevant pharmacopoeia (Ph.Eur.). Specifications include identity, assay, impurity limits, residual solvents and other tests defined in the monograph. Ph.Eur.-compliant material is suitable for pharmacopoeia-compliant pharmaceutical use, including pharmaceutical manufacturing, QC and regulatory submission.

How should this product be stored?

Store at room temperature.

What are the CAS number, molecular formula and molecular weight?

The CAS Number is 76-60-8, the molecular formula is C21H14Br4O5S, and the molecular weight is 698.01 g/mol. InChIKey FRPHFZCDPYBUAU-UHFFFAOYSA-N.

What documentation is provided?

Available product documentation, including Certificates of Analysis (COA), Safety Data Sheets (SDS), and specification sheets, is shown in the product document area. Document availability and access follow the current site policy.