Indicator bromocresol purple - 1% (w/v) in methanol (methanol) , CAS No.115-40-2

CAS: 115-40-2 Cat. No.: B196445 Formule: C₂₁H₁₆Br₂O₅S Poids moléculaire: 540.22 Numéro CE: 204-087-8

GRADE & PURITY 1% (w/v) in methanol (methanol)

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

Synonymes

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

Spécifications et pureté

1% (w/v) in methanol (methanol)

Conditions de stockage de stockage

Room temperature

Expédié en

Normal

Noms et identifiants

Pubchem Sid

528773028

Sourires canoniques

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

Isomères SMILES

CC1=CC(=CC(=C1O)Br)C2(C3=CC=CC=C3S(=O)(=O)O2)C4=CC(=C(C(=C4)C)O)Br

Poids moléculaire

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
    • Classe Benzofurans
      • Subclass Benzofuranones

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Classe: 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

Propriétés chimiques et physiques

• Point de fusion (°C): 245°C
• Poids moléculaire: 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