Bromothymol blue - indicator, acid-base , CAS No.76-59-5

CAS: 76-59-5 Cat. No.: B100251 분자식: C₂₇H₂₈Br₂O₅S 분자량: 624.38 Beilstein Registry Number: 373934 EC 번호: 200-971-2

등급 & 순도 Indicator, acid-base

Synonyms

3′,3″-Dibromothymolsulfonphthalein

Storage

Room temperature

Shipped In

Normal

사양

동의어

3′,3″-Dibromothymolsulfonphthalein

사양 및 순도

indicator, acid-base

보관 조건

Room temperature

배송

Normal

등급

지표

이름과 식별자

Pubchem Sid

504751097

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/504751097

정식 스마일

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

이성체 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 독일

3

RTECS

SJ7450000

분자량

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
    • 분류 Benzofurans
      • Subclass Benzofuranones

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• 분류: 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
• 설명: 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

관련 대상(인간)

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

작용 메커니즘

화학 및 물리적 특성

• 용해성: Insoluble in water; Soluble in Acetone,Ethanol
• 감도: Moisture sensitive.
• 녹는점(°C): 200-202°C
• 분자량: 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