5-Bromo-2-hydroxyphenylboronic acid(contains varying amounts of Anhydride) - ≥96% , CAS No.89598-97-0

CAS: 89598-97-0 Cat. No.: B187882 Molecular Weight: 216.8 EC Number: 813-987-5

GRADE & PURITY ≥96%

Synonyms

AKOS015834775 | BP-11307 | FT-0642132 | BS-23897 | 2-Borono-4-bromophenol | 5-Bromo-2-hydroxybenzeneboronicacid | AB03340 | C6H6BBrO3 | (5-Bromo-2-hydroxyphenyl)boronic acid; 2-Borono-4-bromophenol | 5-Bromo-2-hydroxyphenylboronic acid | SCHEMBL3610834 |

Storage

Store at 2-8°C

Shipped In

Wet ice

Specifications

Synonyms

AKOS015834775 | BP-11307 | FT-0642132 | BS-23897 | 2-Borono-4-bromophenol | 5-Bromo-2-hydroxybenzeneboronicacid | AB03340 | C6H6BBrO3 | (5-Bromo-2-hydroxyphenyl)boronic acid; 2-Borono-4-bromophenol | 5-Bromo-2-hydroxyphenylboronic acid | SCHEMBL3610834 |

Specifications & Purity

≥96%

Storage

Store at 2-8°C

Shipped In

Wet ice

This product requires cold chain shipping. Ground and other economy services are not available.

Purity

≥96%

Names and Identifiers

• Pubchem Sid: 504770245
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504770245
• Canonical Smiles: B(C1=C(C=CC(=C1)Br)O)(O)O
• IUPAC Name: (5-bromo-2-hydroxyphenyl)boronic acid
• InChIKey: XSXTWLOHAGPBNO-UHFFFAOYSA-N
• INCHI: 1S/C6H6BBrO3/c8-4-1-2-6(9)5(3-4)7(10)11/h1-3,9-11H
• Isomeric SMILES: B(C1=C(C=CC(=C1)Br)O)(O)O
• Molecular Weight: 216.8
• Reaxy-Rn: 3031293
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=3031293&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Phenols
      • Subclass Halophenols
        • Level5 Bromophenols
          • Level6 P-bromophenols

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Phenols
• Subclass: Halophenols
• Intermediate Tree Nodes: Bromophenols
• Direct Parent: P-bromophenols
• Alternative Parents: Bromobenzenes 1-hydroxy-2-unsubstituted benzenoids Aryl bromides Boronic acids Organic metalloid salts Organooxygen compounds Organometalloid compounds Organobromides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: 4-bromophenol - 1-hydroxy-2-unsubstituted benzenoid - Bromobenzene - Halobenzene - Aryl bromide - Aryl halide - Monocyclic benzene moiety - Boronic acid derivative - Boronic acid - Organic metalloid salt - Organobromide - Organooxygen compound - Organic oxygen compound - Hydrocarbon derivative - Organohalogen compound - Organic metalloid moeity - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as p-bromophenols. These are bromophenols carrying a iodine at the C4 position of the benzene ring.
• 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

• Melt Point(°C): 196-200°C
• Molecular Weight: 216.830 g/mol
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 215.959 Da
• Monoisotopic Mass: 215.959 Da
• Topological Polar Surface Area: 60.700 Ų
• Heavy Atom Count: 11
• Formal Charge: 0
• Complexity: 133.000
• 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

XLogP3