6-Bromo-2-fluoro-3-hydroxyphenylboronic acid - ≥98% , CAS No.1309980-99-1

CAS: 1309980-99-1 Cat. No.: B181088 Molecular Weight: 234.8

GRADE & PURITY ≥98%

Synonyms

BS-20461 | A888638 | MFCD12026728 | DTXSID90659405 | (6-Bromo-2-fluoro-3-hydroxyphenyl)boronic acid | Boronic acid, B-(6-bromo-2-fluoro-3-hydroxyphenyl)- | AKOS015853374 | 6-bromo-2-fluoro-3-hydroxyphenylboronic acid | 2-Fluoro-3-hydroxy-6-bromophenylboro

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

BS-20461 | A888638 | MFCD12026728 | DTXSID90659405 | (6-Bromo-2-fluoro-3-hydroxyphenyl)boronic acid | Boronic acid, B-(6-bromo-2-fluoro-3-hydroxyphenyl)- | AKOS015853374 | 6-bromo-2-fluoro-3-hydroxyphenylboronic acid | 2-Fluoro-3-hydroxy-6-bromophenylboro

Specifications & Purity

≥98%

Storage

Room temperature

Shipped In

Normal

Purity

≥98%

Names and Identifiers

• Canonical Smiles: B(C1=C(C=CC(=C1F)O)Br)(O)O
• IUPAC Name: (6-bromo-2-fluoro-3-hydroxyphenyl)boronic acid
• InChIKey: BTRGQSVQZIGVLU-UHFFFAOYSA-N
• INCHI: 1S/C6H5BBrFO3/c8-3-1-2-4(10)6(9)5(3)7(11)12/h1-2,10-12H
• Isomeric SMILES: B(C1=C(C=CC(=C1F)O)Br)(O)O
• Molecular Weight: 234.8
• Reaxy-Rn: 55997485
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=55997485&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: O-fluorophenols Fluorobenzenes Bromobenzenes 1-hydroxy-2-unsubstituted benzenoids Aryl fluorides Aryl bromides Boronic acids Organic metalloid salts Organooxygen compounds Organometalloid compounds Organofluorides Organobromides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: 4-bromophenol - 2-fluorophenol - 1-hydroxy-2-unsubstituted benzenoid - Bromobenzene - Fluorobenzene - Halobenzene - Aryl bromide - Aryl fluoride - Aryl halide - Monocyclic benzene moiety - Boronic acid derivative - Boronic acid - Organic metalloid salt - Organobromide - Organofluoride - Organic oxygen compound - Organooxygen compound - Hydrocarbon derivative - Organic metalloid moeity - Organohalogen compound - 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

• Molecular Weight: 234.820 g/mol
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 1
• Exact Mass: 233.95 Da
• Monoisotopic Mass: 233.95 Da
• Topological Polar Surface Area: 60.700 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 160.000
• 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