4-Bromomethylphenylboronic acid pinacol ester - ≥95% , CAS No.138500-85-3

CAS: 138500-85-3 Cat. No.: B120036 Molecular Weight: 297 Beilstein Registry Number: 7921808 EC Number: 679-122-7

GRADE & PURITY ≥95%

Synonyms

FT-0643285 | AB11263 | 4-Bromomethyl phenyl boronic acid pinacol ester | AS-2400 | (4-bromomethylphenyl)boronic acid pinacol ester | EN300-124118 | 2-(4-(Bromomethyl)phenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane | 2-(4-Bromomethyl-phenyl)-4,4,5,5-tetram

Storage

Store at 2-8°C

Shipped In

Wet ice

Specifications

Synonyms

FT-0643285 | AB11263 | 4-Bromomethyl phenyl boronic acid pinacol ester | AS-2400 | (4-bromomethylphenyl)boronic acid pinacol ester | EN300-124118 | 2-(4-(Bromomethyl)phenyl)-4, 4, 5, 5-tetramethyl-1, 3, 2-dioxaborolane | 2-(4-Bromomethyl-phenyl)-4, 4, 5, 5-tetram

Specifications & Purity

≥95%

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

≥95%

Names and Identifiers

• Pubchem Sid: 504762701
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504762701
• Canonical Smiles: B1(OC(C(O1)(C)C)(C)C)C2=CC=C(C=C2)CBr
• IUPAC Name: 2-[4-(bromomethyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
• InChIKey: CBUOGMOTDGNEAW-UHFFFAOYSA-N
• INCHI: 1S/C13H18BBrO2/c1-12(2)13(3,4)17-14(16-12)11-7-5-10(9-15)6-8-11/h5-8H,9H2,1-4H3
• Isomeric SMILES: B1(OC(C(O1)(C)C)(C)C)C2=CC=C(C=C2)CBr
• WGK Germany: 3
• Molecular Weight: 297
• Beilstein: 7921808
• Reaxy-Rn: 7921808
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=7921808&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: Dioxaborolanes Boronic acid esters Oxacyclic compounds Organic metalloid salts Organooxygen compounds Organometalloid compounds Organobromides Hydrocarbon derivatives Alkyl bromides
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Benzyl bromide - Boronic acid ester - 1,3,2-dioxaborolane - Boronic acid derivative - Oxacycle - Organoheterocyclic compound - Organic metalloid salt - Organobromide - Organic metalloid moeity - Organohalogen compound - Alkyl bromide - Hydrocarbon derivative - Organic oxygen compound - Organooxygen compound - Alkyl halide - Aromatic heteromonocyclic 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

• Solubility: Soluble in Toluene
• Melt Point(°C): 85-89°C
• Molecular Weight: 297.000 g/mol
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 2
• Exact Mass: 296.058 Da
• Monoisotopic Mass: 296.058 Da
• Topological Polar Surface Area: 18.500 Ų
• Heavy Atom Count: 17
• Formal Charge: 0
• Complexity: 257.000
• 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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