Phenylboronic acid neopentylglycol ester - ≥97% , CAS No.5123-13-7

CAS: 5123-13-7 Cat. No.: P119612 Molecular Weight: 190.05 EC Number: 627-419-7

GRADE & PURITY ≥97%

Synonyms

AKOS015960180 | 2-phenyl-5,5-dimethyl-1,3,2-dioxaboracyclohexane | MFCD05663851 | DTXSID70472654 | 2-phenyl-5,5-dimethyl-1,3,2-dioxaborinane | AMY13266 | D4195 | SCHEMBL2274567 | Phenylboronic Acid Neopentyl Glycol Ester | AS-3037 | FT-0692648 | 5,5-Dimet

Storage

Store at 2-8°C,Argon charged

Shipped In

Wet ice

Specifications

Synonyms

AKOS015960180 | 2-phenyl-5, 5-dimethyl-1, 3, 2-dioxaboracyclohexane | MFCD05663851 | DTXSID70472654 | 2-phenyl-5, 5-dimethyl-1, 3, 2-dioxaborinane | AMY13266 | D4195 | SCHEMBL2274567 | Phenylboronic Acid Neopentyl Glycol Ester | AS-3037 | FT-0692648 | 5, 5-Dimet

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: 488197739
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488197739
• Canonical Smiles: B1(OCC(CO1)(C)C)C2=CC=CC=C2
• IUPAC Name: 5,5-dimethyl-2-phenyl-1,3,2-dioxaborinane
• InChIKey: FQMSNYZDFMWLGC-UHFFFAOYSA-N
• INCHI: 1S/C11H15BO2/c1-11(2)8-13-12(14-9-11)10-6-4-3-5-7-10/h3-7H,8-9H2,1-2H3
• Isomeric SMILES: B1(OCC(CO1)(C)C)C2=CC=CC=C2
• WGK Germany: 3
• Molecular Weight: 190.05
• Reaxy-Rn: 2936745
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2936745&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 acid esters Oxacyclic compounds Organic metalloid salts Organooxygen compounds Organometalloid compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Monocyclic benzene moiety - Boronic acid ester - Boronic acid derivative - Oxacycle - Organic metalloid salt - Organoheterocyclic compound - Organic oxygen compound - Hydrocarbon derivative - Organooxygen compound - Organic metalloid moeity - Aromatic heteromonocyclic 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

Chemical and Physical Properties

• Solubility: Soluble in Methanol
• Sensitivity: Heat & Moisture sensitive
• Melt Point(°C): 62-66°C
• Molecular Weight: 190.050 g/mol
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 1
• Exact Mass: 190.117 Da
• Monoisotopic Mass: 190.117 Da
• Topological Polar Surface Area: 18.500 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 178.000
• 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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