4-(Bromomethyl)phenylboronic acid(contains varying amounts of Anhydride) - ≥97% , CAS No.68162-47-0

CAS: 68162-47-0 Cat. No.: B165281 Molecular Weight: 214.85 Beilstein Registry Number: 3030979 EC Number: 627-358-6

GRADE & PURITY ≥97%

Synonyms

4-bromomethylphenyl boronic acid | FT-0616717 | 4-bromomethylphenylboronic acid | 4-(bromomethyl)benzeneboronic acid | PDNOURKEZJZJNZ-UHFFFAOYSA-N | AKOS015836208 | (4-bromomethylphenyl)boronic acid | EN300-150254 | SCHEMBL40256 | (4-(Bromomethyl)phenyl)b

Storage

Store at 2-8°C,Argon charged

Shipped In

Wet ice

Overview

1.Design of boronic acid-based autotaxin inhibitors. 2.Synthesis of boronated phosphonium salts. 3.Studies of incorporation of boronic acid groups to enhance gene transfection capability. 4.Investigations of the effect of boronic acid-positioning in optical glucose-sensing ensemble.

Specifications

Synonyms

4-bromomethylphenyl boronic acid | FT-0616717 | 4-bromomethylphenylboronic acid | 4-(bromomethyl)benzeneboronic acid | PDNOURKEZJZJNZ-UHFFFAOYSA-N | AKOS015836208 | (4-bromomethylphenyl)boronic acid | EN300-150254 | SCHEMBL40256 | (4-(Bromomethyl)phenyl)b

Specifications & Purity

≥97%

Storage

Store at 2-8°C, Argon charged

Shipped In

Wet ice

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

Purity

≥97%

Names and Identifiers

• Pubchem Sid: 488192739
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488192739
• Canonical Smiles: B(C1=CC=C(C=C1)CBr)(O)O
• IUPAC Name: [4-(bromomethyl)phenyl]boronic acid
• InChIKey: PDNOURKEZJZJNZ-UHFFFAOYSA-N
• INCHI: 1S/C7H8BBrO2/c9-5-6-1-3-7(4-2-6)8(10)11/h1-4,10-11H,5H2
• Isomeric SMILES: B(C1=CC=C(C=C1)CBr)(O)O
• WGK Germany: 3
• Molecular Weight: 214.85
• Beilstein: 3030979
• Reaxy-Rn: 3030979
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=3030979&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Benzyl halides

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Benzyl halides
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzyl bromides
• Alternative Parents: Boronic acids Organic metalloid salts Organobromides Organoboron compounds Organic oxygen compounds Hydrocarbon derivatives Alkyl bromides
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Benzyl bromide - Boronic acid - Boronic acid derivative - Organic metalloid salt - Organic oxygen compound - Hydrocarbon derivative - Organic salt - Organobromide - Organoboron compound - Organohalogen compound - Alkyl halide - Alkyl bromide - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as benzyl bromides. These are organic compounds containing a benzene skeleton substituted with a bromomethyl group.
• 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

• Sensitivity: Moisture sensitive；Heat sensitive
• Melt Point(°C): 145-150°C
• Molecular Weight: 214.850 g/mol
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 2
• Exact Mass: 213.98 Da
• Monoisotopic Mass: 213.98 Da
• Topological Polar Surface Area: 40.500 Ų
• Heavy Atom Count: 11
• Formal Charge: 0
• Complexity: 113.000
• 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

References

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