Phenethylboronic acid(Contains varying amounts of anhydride) - ≥98% , CAS No.34420-17-2

CAS: 34420-17-2 Cat. No.: P119631 Molecular Weight: 149.98 EC Number: 672-926-9

GRADE & PURITY ≥98%

Synonyms

Q27093058 | SCHEMBL129543 | 2-Phenyl-1-ethylboronic acid | EN300-91342 | PEBA | SY014651 | 2-phenylethylboronic acid | phenethyl boronic acid | 2-Phenylethylboronic Acid (contains varying amounts of Anhydride) | BDBM26142 | Phenethylboronicacid | 2-phenyl

Storage

Store at 2-8°C,Protected from light,Argon charged

Shipped In

Wet ice

Overview

Reactant involved in: Suzuki-Miyaura cross-coupling reactions Reactions with α-diazocarbonyl compounds C-H functionalization of quinones Cross-coupling with aromatic amines Arylation and alkylation of diphenylisoxazole Reactant used in studies of the stability of boronic esters to hydrolysis

Specifications

Synonyms

Q27093058 | SCHEMBL129543 | 2-Phenyl-1-ethylboronic acid | EN300-91342 | PEBA | SY014651 | 2-phenylethylboronic acid | phenethyl boronic acid | 2-Phenylethylboronic Acid (contains varying amounts of Anhydride) | BDBM26142 | Phenethylboronicacid | 2-phenyl

Specifications & Purity

≥98%

Storage

Store at 2-8°C, Protected from light, Argon charged

Shipped In

Wet ice

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

Purity

≥98%

Names and Identifiers

• Pubchem Sid: 504753981
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504753981
• Canonical Smiles: B(CCC1=CC=CC=C1)(O)O
• IUPAC Name: 2-phenylethylboronic acid
• InChIKey: VPRUMANMDWQMNF-UHFFFAOYSA-N
• INCHI: 1S/C8H11BO2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5,10-11H,6-7H2
• Isomeric SMILES: B(CCC1=CC=CC=C1)(O)O
• WGK Germany: 3
• Molecular Weight: 149.98
• Reaxy-Rn: 1945539
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1945539&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzene and substituted derivatives
• Alternative Parents: Boronic acids Organic metalloid salts Organic oxygen compounds Monoalkylboranes Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Monocyclic benzene moiety - Boronic acid - Boronic acid derivative - Organic metalloid salt - Organic oxygen compound - Monoalkylborane - Alkylborane - Hydrocarbon derivative - Organic salt - Organoboron compound - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as benzene and substituted derivatives. These are aromatic compounds containing one monocyclic ring system consisting of benzene.
• 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

Associated Targets(Human)

CA2 Tclin Carbonic anhydrase II (17698 Activities)

Discover Target: CA2

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

CA1 Tclin Carbonic anhydrase I (13240 Activities)

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MGLL Tchem Monoglyceride lipase (1909 Activities)

Discover Target: MGLL

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Associated Targets(non-human)

bla Beta-lactamase TEM (457 Activities)

Discover Target: bla

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Alpha-chymotrypsin (819 Activities)

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Faah Anandamide amidohydrolase (3907 Activities)

Discover Target: Faah

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Carbonic anhydrase (69 Activities)

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Subtilisin (36 Activities)

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rep Replicase polyprotein 1ab (378 Activities)

Discover Target: rep

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dac D-alanyl-D-alanine carboxypeptidase (132 Activities)

Discover Target: dac

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pbpX Penicillin-binding protein 2x (156 Activities)

Discover Target: pbpX

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Mechanisms of Action

Chemical and Physical Properties

• Sensitivity: light sensitive；Air sensitive
• Melt Point(°C): 76-81°C
• Molecular Weight: 149.980 g/mol
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 3
• Exact Mass: 150.085 Da
• Monoisotopic Mass: 150.085 Da
• Topological Polar Surface Area: 40.500 Ų
• Heavy Atom Count: 11
• Formal Charge: 0
• Complexity: 100.000
• 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

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