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

CAS: 2800-80-8 Cat. No.: B141383 Molecular Weight: 512.17 Beilstein Registry Number: 354317 EC Number: 220-538-1

GRADE & PURITY Indicator

Synonyms

Bromophenol red (sultone form) | AKOS015903430 | Bromophenol red | RCL L132012 | 2-bromo-4-[3-(3-bromo-4-hydroxyphenyl)-1,1-dioxo-2,1lambda6-benzoxathiol-3-yl]phenol | Bromphenolrot | T70710 | FT-0623212 | Q904434 | BromophenolRed | 4,4'-(3H-2,1-Benzoxath

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

Bromophenol red (sultone form) | AKOS015903430 | Bromophenol red | RCL L132012 | 2-bromo-4-[3-(3-bromo-4-hydroxyphenyl)-1, 1-dioxo-2, 1lambda6-benzoxathiol-3-yl]phenol | Bromphenolrot | T70710 | FT-0623212 | Q904434 | BromophenolRed | 4, 4'-(3H-2, 1-Benzoxath

Specifications & Purity

indicator

Storage

Room temperature

Shipped In

Normal

Grade

Indicator

Names and Identifiers

• Pubchem Sid: 504755019
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504755019
• Canonical Smiles: 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
• Isomeric SMILES: C1=CC=C2C(=C1)C(OS2(=O)=O)(C3=CC(=C(C=C3)O)Br)C4=CC(=C(C=C4)O)Br
• Molecular Weight: 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
    • Class Benzofurans
      • Subclass Benzofuranones

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: 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
• Description: 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

Chemical and Physical Properties

• Molecular Weight: 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

References

1. Yixuan Pan, Maohua Yang, Mei Zhang, Mingyan Jia.  (2019)  Rapid discrimination of commercial American ginseng and Asian ginseng according to diols composition using a colorimetric sensor array.  SENSORS AND ACTUATORS B-CHEMICAL,      [PMID:] [10.1016/j.snb.2019.05.029]

2. Xin Zhang, Dapeng Li, Ke Jiang, Chao Zeng, Mi He, Xiancheng Ma, Chongshan Yang, Ling Li, Tao Wen.  (2026)  MOF-enhanced colorimetric sensor array for early detection of citrus infestation by Bactrocera dorsalis.  POSTHARVEST BIOLOGY AND TECHNOLOGY,      [PMID:] [10.1016/j.postharvbio.2026.114242]