4-Methylphenylboronic acid neopentyl ester - ≥98% , CAS No.380481-66-3

CAS: 380481-66-3 Cat. No.: M184155 Peso molecular: 204.1

GRADE & PURITY ≥98%

Synonyms

p-Tolylboronic acid neopentyl glycol ester； 2-(p-Tolyl)-5,5-dimethyl-1,3,2-dioxaborinane

Storage

Room temperature

Shipped In

Normal

Specifications

Sinónimos

p-Tolylboronic acid neopentyl glycol ester； 2-(p-Tolyl)-5, 5-dimethyl-1, 3, 2-dioxaborinane

Especificaciones y pureza

≥98%

Condiciones de almacenamiento de almacenamiento

Room temperature

Enviado en

Normal

Pureza

≥98%

Nombres e identificadores

• Pubchem Sid: 488200265
• Sonrisas canónicas: B1(OCC(CO1)(C)C)C2=CC=C(C=C2)C
• IUPAC Name: 5,5-dimethyl-2-(4-methylphenyl)-1,3,2-dioxaborinane
• InChIKey: ZSPBWRPQSPRISS-UHFFFAOYSA-N
• INCHI: 1S/C12H17BO2/c1-10-4-6-11(7-5-10)13-14-8-12(2,3)9-15-13/h4-7H,8-9H2,1-3H3
• Isómeros SMILES: B1(OCC(CO1)(C)C)C2=CC=C(C=C2)C
• Peso molecular: 204.1
• Reaxy-Rn: 9481058
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=9481058&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Clase Benzene and substituted derivatives
      • Subclass Toluenes

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: Benzene and substituted derivatives
• Subclass: Toluenes
• Intermediate Tree Nodes: Not available
• Direct Parent: Toluenes
• Alternative Parents: Boronic acid esters Oxacyclic compounds Organic metalloid salts Organooxygen compounds Organometalloid compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Toluene - 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
• Descripción: This compound belongs to the class of organic compounds known as toluenes. These are compounds containing a benzene ring which bears a methane 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

Propiedades químicas y físicas

• Punto de fusión (°C): 93-95°C
• Peso molecular: 204.080 g/mol
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 1
• Exact Mass: 204.132 Da
• Monoisotopic Mass: 204.132 Da
• Topological Polar Surface Area: 18.500 Ų
• Heavy Atom Count: 15
• Formal Charge: 0
• Complexity: 200.000
• 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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