Neopentylboronic acid (contains varying amounts of Anhydride) - ≥96% , CAS No.701261-35-0

CAS: 701261-35-0 Cat. No.: N290783 Molecular Weight: 115.97 EC Number: 103-821-3

GRADE & PURITY ≥96%

Synonyms

AKOS025405134 | AMY054 | DTXSID90584920 | MFCD09750464 | SCHEMBL1453209 | SY066938 | (2,2-Dimethylpropyl)boronic acid | EN300-261418 | 2,2-Dimethylpropylboronic acid | Neopentylboronicacid | Neopentylboronic acid | C5H13BO2 | FT-0760595 | Neopentylboronic

Storage

Store at 2-8°C

Shipped In

Wet ice

Overview

application：

Preparation of alkylarenes via tetraphosphine-palladium-catalyzed Suzuki cross-coupling with aryl halides

Specifications

Synonyms

AKOS025405134 | AMY054 | DTXSID90584920 | MFCD09750464 | SCHEMBL1453209 | SY066938 | (2, 2-Dimethylpropyl)boronic acid | EN300-261418 | 2, 2-Dimethylpropylboronic acid | Neopentylboronicacid | Neopentylboronic acid | C5H13BO2 | FT-0760595 | Neopentylboronic

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: 504768339
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504768339
• Canonical Smiles: B(CC(C)(C)C)(O)O
• IUPAC Name: 2,2-dimethylpropylboronic acid
• InChIKey: VCPOZKMTAGEGOT-UHFFFAOYSA-N
• INCHI: 1S/C5H13BO2/c1-5(2,3)4-6(7)8/h7-8H,4H2,1-3H3
• Isomeric SMILES: B(CC(C)(C)C)(O)O
• WGK Germany: 3
• Molecular Weight: 115.97
• Reaxy-Rn: 9844591
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=9844591&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Class Boronic acid derivatives
      • Subclass Boronic acids

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Class: Boronic acid derivatives
• Subclass: Boronic acids
• Intermediate Tree Nodes: Not available
• Direct Parent: Boronic acids
• Alternative Parents: Organic metalloid salts Organic oxygen compounds Monoalkylboranes Hydrocarbon derivatives
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Boronic acid - Organic metalloid salt - Organic oxygen compound - Monoalkylborane - Alkylborane - Hydrocarbon derivative - Organic salt - Organoboron compound - Aliphatic acyclic compound
• Description: This compound belongs to the class of organic compounds known as boronic acids. These are compounds comprising the boronic acid functional group RB(O)O (R,R'=alkyl, aryl).
• 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): 85 - 89 °C
• Molecular Weight: 115.970 g/mol
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 2
• Exact Mass: 116.101 Da
• Monoisotopic Mass: 116.101 Da
• Topological Polar Surface Area: 40.500 Ų
• Heavy Atom Count: 8
• Formal Charge: 0
• Complexity: 65.300
• 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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