Cyclohexylboronic Acid (contains varying amounts of Anhydride) - ≥97% , CAS No.4441-56-9

CAS: 4441-56-9 Cat. No.: C120310 Molecular Weight: 127.98 Beilstein Registry Number: 16(4)1653 EC Number: 672-297-0

GRADE & PURITY ≥97%

Synonyms

Z56789446 | AC-9537 | Cyclohexaneboronic acid | Q27255721 | BRN 1921820 | C2188 | Cyclohexyl boronic acid | SCHEMBL127115 | BBL102850 | DTXSID30196162 | F0001-2294 | Boronic acid, cyclohexyl- | XDRVAZAFNWDVOE-UHFFFAOYSA-N | F0001-1209 | EN300-103018 | GS-

Storage

Store at 2-8°C,Argon charged

Shipped In

Wet ice

Overview

Reactant involved in: 1.HF-free synthesis of tetrabutylammonium trifluoroborates. 2.Cross-coupling with aromatic amines. 3.Suzuki cross-coupling reactions. 4.Arylation and alkylation of diphenylisoxazole.

Specifications

Synonyms

Z56789446 | AC-9537 | Cyclohexaneboronic acid | Q27255721 | BRN 1921820 | C2188 | Cyclohexyl boronic acid | SCHEMBL127115 | BBL102850 | DTXSID30196162 | F0001-2294 | Boronic acid, cyclohexyl- | XDRVAZAFNWDVOE-UHFFFAOYSA-N | F0001-1209 | EN300-103018 | GS-

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: 504757810
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504757810
• Canonical Smiles: B(C1CCCCC1)(O)O
• IUPAC Name: cyclohexylboronic acid
• InChIKey: XDRVAZAFNWDVOE-UHFFFAOYSA-N
• INCHI: 1S/C6H13BO2/c8-7(9)6-4-2-1-3-5-6/h6,8-9H,1-5H2
• Isomeric SMILES: B(C1CCCCC1)(O)O
• WGK Germany: 3
• RTECS: GU7171000
• Molecular Weight: 127.98
• Beilstein: 16(4)1653
• Reaxy-Rn: 1921820
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1921820&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 homomonocyclic compounds
• Substituents: Boronic acid - Organic metalloid salt - Organic oxygen compound - Monoalkylborane - Alkylborane - Hydrocarbon derivative - Organic salt - Organoboron compound - Aliphatic homomonocyclic 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

• Solubility: Soluble in methanol
• Sensitivity: heat sensitive,air sensitive
• Melt Point(°C): 120°C
• Molecular Weight: 127.980 g/mol
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 1
• Exact Mass: 128.101 Da
• Monoisotopic Mass: 128.101 Da
• Topological Polar Surface Area: 40.500 Ų
• Heavy Atom Count: 9
• Formal Charge: 0
• Complexity: 79.100
• 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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