Bromocresol purple - Ph.Eur., ACS, indicator , CAS No.115-40-2

CAS: 115-40-2 Cat. No.: B431519 Molecular Weight: 540.22 EC Number: 204-087-8

GRADE & PURITY Ph.Eur., ACS, Indicator

Synonyms

4,4'-(1,1-dioxido-3H-2,1-benzoxathiole-3,3-diyl)bis(2-bromo-6-methylphenol) | MFCD00011681 | 4,4'-(3H-2,1-BENZOXATHIOL-3-YLIDENE)BIS(2-BROMO-6-METHYLPHENOL) S,S-DIOXIDE | 5,5'-Dibromo-o-cresolsulfonphthalein | DTXSID3059428 | Bromocresol Purple, Technical

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

4, 4'-(1, 1-dioxido-3H-2, 1-benzoxathiole-3, 3-diyl)bis(2-bromo-6-methylphenol) | MFCD00011681 | 4, 4'-(3H-2, 1-BENZOXATHIOL-3-YLIDENE)BIS(2-BROMO-6-METHYLPHENOL) S, S-DIOXIDE | 5, 5'-Dibromo-o-cresolsulfonphthalein | DTXSID3059428 | Bromocresol Purple, Technical

Specifications & Purity

Ph.Eur., ACS, indicator

Storage

Room temperature

Shipped In

Normal

Grade

ACS, Indicator, Ph.Eur.

Names and Identifiers

• Canonical Smiles: CC1=CC(=CC(=C1O)Br)C2(C3=CC=CC=C3S(=O)(=O)O2)C4=CC(=C(C(=C4)C)O)Br
• IUPAC Name: 2-bromo-4-[3-(3-bromo-4-hydroxy-5-methylphenyl)-1,1-dioxo-2,1λ6-benzoxathiol-3-yl]-6-methylphenol
• InChIKey: ABIUHPWEYMSGSR-UHFFFAOYSA-N
• INCHI: 1S/C21H16Br2O5S/c1-11-7-13(9-16(22)19(11)24)21(14-8-12(2)20(25)17(23)10-14)15-5-3-4-6-18(15)29(26,27)28-21/h3-10,24-25H,1-2H3
• Isomeric SMILES: CC1=CC(=CC(=C1O)Br)C2(C3=CC=CC=C3S(=O)(=O)O2)C4=CC(=C(C(=C4)C)O)Br
• Molecular Weight: 540.22
• Reaxy-Rn: 359618
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=359618&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 Ortho cresols O-bromophenols 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 - 2-bromophenol - O-cresol - 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
• 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: 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

Chemical and Physical Properties

• Melt Point(°C): 245°C
• Molecular Weight: 540.200 g/mol
• XLogP3: 5.100
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 2
• Exact Mass: 539.906 Da
• Monoisotopic Mass: 537.909 Da
• Topological Polar Surface Area: 92.200 Ų
• Heavy Atom Count: 29
• Formal Charge: 0
• Complexity: 680.000
• 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

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