Bromothymol blue - ACS, Dye content 95% , CAS No.76-59-5

CAS: 76-59-5 Cat. No.: B100250 分子式: C₂₇H₂₈Br₂O₅S 分子量: 624.38 Beilstein Registry Number: 373934 EC番号: 200-971-2

グレード＆純度 ACS, Dye content 95%

Synonyms

Phenol, 4,4'-(1,1-dioxido-3H-2,1-benzoxathiol-3-ylidene)bis(2-bromo-3-methyl-6-(1-methylethyl)-|Bromothymol blue|Dibromothymolsulfonphthalein|Thymol, 6,6'-(3H-2,1-benzoxathiol-3-ylidene)bis*2-bromo-, S,S-dioxide|Thymol, 6,6'-(3H-2,1-benzoxathiol-3-ylidene)bis[2-bromo-, S,S-dioxide|Phenol,4,4'-(1,1-dioxido-3H-2,1-benzoxathiol-3-ylidene)bis[2-bromo-3-methyl-6-(1-methylethyl)-|bromothymol sulfone phthalein|Azul de bromotimol|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|4,4'-(3H-2,1-Benzoxathiol-3-ylidene)bis(2-bromo-3-methyl-6-(1-met- hylethyl)phenol) S,S-dioxide|Phenol,4'-(3H-2,1-benzoxathiol-3-ylidene)bis[2-bromo-3-methyl-6-(1-methylethyl)-, S,S-dioxide|Blu di bromotimolo|BROMTHYMOL BLUE|Phenol, 4,4'-(3H-2,1-benzoxathiol-3-ylidene)bis[2-bromo-3-methyl-6-(1-methylethyl)-, S,S-dioxide|Thymol,6'-(3H-2,1-benzoxathiol-3-ylidene)bis[2-bromo-, S,S-dioxide|BROMTHYMOL BLUE [MI]|Phenol, 4,4'-(3H-2,1-benzoxathiol-3-ylidene)bis*2-bromo-3-methyl-6-(1-methylethyl)-, S,S-dioxide|Bromothymol blue indicator ph.eur|3,3-BIS(3-BROMO-4-HYDROXY-5-ISOPROPYL-2-METHYLPHENYL)-2,1LAMBDA~6~-BENZOXATHIOLE-1,1(3H)-DIONE|4,4'-(3H-2,1-Benzoxathiol-3-ylidene)bis(2-bromo-3-methyl-6-(1-methylethyl)phenol) S,S-dioxide|Phenol, 4,4'-(3H-2, {1-benzoxathiol-3-ylidene)bis[2-bromo-3-methyl-6-(1-methylethyl)-,} S,S-dioxide|2-bromo-4-[3-(3-bromo-4-hydroxy-5-isopropyl-2-methyl-phenyl)-1,1-dioxo-2,1$l^{6}-benzoxathiol-3-yl]-6-isopropyl-3-methyl-phenol|3,3'-DIBROMOTHYMOLSULFOPHTHALEIN|Bleu de bromothymol|3,3-bis[3-bromo-4-hydroxy-2-methyl-5-(propan-2-yl)phenyl]-2,1lambda(6)-benzoxathiole-1,1(3H)-dione|3, 3'-Dibromothymolsulfonphthalein|Dibromothymolsulfophthalein|Thymol, 6,6'-(3H-2, {1-benzoxathiol-3-ylidene)bis[2-bromo-,} S,S-dioxide|3,3-Bis(3-bromo-4-hydroxy-5-isopropyl-2-methylphenyl)-3H-benzo[c][1,2]oxathiole 1,1-dioxide|BROMOTHYMOL BLUE [INCI]|Bromthymolblau|Phenol, 4,4'-(3H-2,1-benzoxathiol-3-ylidene)bis(2-bromo-3-methyl-6-(1-methylethyl)-, S,S-dioxide|Thymol, 6,6'-(3H-2,1-benzoxathiol-3-ylidene)bis(2-bromo-, S,S-dioxide|3',3''-Dibromothymolsulfonphthalein|3,3'-Dibromothymolsulfonphthalein

Storage

Room temperature

Shipped In

Normal

仕様

同義語

Phenol, 4,4'-(1,1-dioxido-3H-2,1-benzoxathiol-3-ylidene)bis(2-bromo-3-methyl-6-(1-methylethyl)- | Bromothymol blue | Dibromothymolsulfonphthalein | Thymol, 6,6'-(3H-2,1-benzoxathiol-3-ylidene)bis*2-bromo-, S,S-dioxide | Thymol, 6,6'-(3H-2,1-benzoxathiol-3-ylidene)bis[2-bromo-, S,S-dioxide | Phenol,4,4'-(1,1-dioxido-3H-2,1-benzoxathiol-3-y もっと見る

仕様と純度

ACS, Dye content 95%

生化学的・生理学的メカニズム

pH indicator for weak acids and bases (pH range from 6.0 (yellow) to 7.6 (blue)). Also used as a stain to define cell walls or nuclei under the microscope.

保管条件

Room temperature

入荷

Normal

等級

ACS

注

Wherever possible, you should prepare and use solutions on the same day. However, if you need to make up stock solutions in advance, we recommend that you store the solution as aliquots in tightly sealed vials at -20°C. Generally, these will be useable for up to one month. Before use, and prior to opening the vial we recommend that you allow your product to equilibrate to room temperature for at least 1 hour. Need more advice on solubility, usage and handling? Please visit our frequently asked questions (FAQ) page for more details.

名前と識別子

パブケム・シド

488180068

パブケム・シド・ウル

https://pubchem.ncbi.nlm.nih.gov/substance/488180068

カノニカル・スマイル

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

IUPAC Name

2-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

InChIKey

NUHCTOLBWMJMLX-UHFFFAOYSA-N

INCHI

1S/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

異性体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ドイツ

3

RTECS

SJ7450000

分子量

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=

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: 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 Framework: Aromatic 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
• 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: organobromine compound - polyphenol - arenesulfonate ester - 2,1-benzoxathiole - sultone

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）

FEN1 Tchem Flap endonuclease 1 (12055 Activities)

Discover Target: FEN1

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

• 溶解度: Soluble in ethanol, ether and alkalis. Slightly soluble in water.
• 感度: Moisture sensitive.
• 融点（°C）: 200-202°C
• 分子量: 624.400 g/mol
• XLogP3: 7.600
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 4
• Exact Mass: 624 Da
• Monoisotopic Mass: 622.002 Da
• Topological Polar Surface Area: 92.200 Ų
• Heavy Atom Count: 35
• Formal Charge: 0
• Complexity: 818.000
• 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