Bromophenol red indicator - 0.4% , CAS No.2800-80-8

CAS: 2800-80-8 Cat. No.: B299161 分子式: C₁₉H₁₂Br₂O₅S 分子量: 512.17 Beilstein Registry Number: 354317 EC番号: 220-538-1

GRADE & PURITY 0.4%

Synonyms

Bromophenol red|2800-80-8|BromophenolRed|Bromphenolrot|Bromophenol red (sultone form)|2-bromo-4-[3-(3-bromo-4-hydroxyphenyl)-1,1-dioxo-2,1lambda6-benzoxathiol-3-yl]phenol|EINECS 220-538-1|Bromophenol red Sultone Form|SCHEMBL4949654|DTXSID50182284|RCL L132

Storage

Room temperature

Shipped In

Normal

Specifications

同義語

Bromophenol red | 2800-80-8 | BromophenolRed | Bromphenolrot | Bromophenol red (sultone form) | 2-bromo-4-[3-(3-bromo-4-hydroxyphenyl)-1,1-dioxo-2,1lambda6-benzoxathiol-3-yl]phenol | EINECS 220-538-1 | Bromophenol red Sultone Form | SCHEMBL4949654 | DTXSID50182284 | RCL L132

仕様と純度

0.4%

保管条件

Room temperature

入荷

Normal

名前と識別子

カノニカル・スマイル

C1=CC=C2C(=C1)C(OS2(=O)=O)(C3=CC(=C(C=C3)O)Br)C4=CC(=C(C=C4)O)Br

IUPAC Name

2-bromo-4-[3-(3-bromo-4-hydroxyphenyl)-1,1-dioxo-2,1λ6-benzoxathiol-3-yl]phenol

InChIKey

OYCLSQDXZMROJK-UHFFFAOYSA-N

INCHI

1S/C19H12Br2O5S/c20-14-9-11(5-7-16(14)22)19(12-6-8-17(23)15(21)10-12)13-3-1-2-4-18(13)27(24,25)26-19/h1-10,22-23H

異性体SMILES

C1=CC=C2C(=C1)C(OS2(=O)=O)(C3=CC(=C(C=C3)O)Br)C4=CC(=C(C=C4)O)Br

分子量

512.17

Beilstein

354317

Reaxy-Rn

354317

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=354317&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 Bromobenzenes 1-hydroxy-2-unsubstituted benzenoids 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 - 2-bromophenol - 1-hydroxy-2-unsubstituted benzenoid - Bromobenzene - Halobenzene - 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

化学的性質と物理的性質

• 分子量: 512.200 g/mol
• XLogP3: 4.400
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 2
• Exact Mass: 511.875 Da
• Monoisotopic Mass: 509.877 Da
• Topological Polar Surface Area: 92.200 Ų
• Heavy Atom Count: 27
• Formal Charge: 0
• Complexity: 625.000
• 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