4-(tert-Butoxycarbonyl)benzeneboronic acid pinacol ester - ≥97% , CAS No.850568-72-8

CAS: 850568-72-8 Cat. No.: T139328 Peso molecular: 304.19 Número EC: 801-207-6 PubChem CID: 4376766

GRADE & PURITY ≥97%

Synonyms

4-(4,4,5,5-Tetramethyl-1,3,2-Dioxaborolan-2-Yl)-Benzoic Acid 1,1-Dimethylethyl Ester | GNXLDEFJAZGNCJ-UHFFFAOYSA-N | AM80917 | tert-butyl 4-(tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate | 4-(4,4,5,5-tetramethyl-[1,3,2]dioxaborolan-2-yl)-benzoic acid tert-

Storage

Room temperature

Shipped In

Normal

Specifications

Sinónimos

4-(4, 4, 5, 5-Tetramethyl-1, 3, 2-Dioxaborolan-2-Yl)-Benzoic Acid 1, 1-Dimethylethyl Ester | GNXLDEFJAZGNCJ-UHFFFAOYSA-N | AM80917 | tert-butyl 4-(tetramethyl-1, 3, 2-dioxaborolan-2-yl)benzoate | 4-(4, 4, 5, 5-tetramethyl-[1, 3, 2]dioxaborolan-2-yl)-benzoic acid tert-

Especificaciones y pureza

≥97%

Condiciones de almacenamiento de almacenamiento

Room temperature

Enviado en

Normal

Pureza

≥97%

Nombres e identificadores

• Pubchem Sid: 504762986
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504762986
• Sonrisas canónicas: B1(OC(C(O1)(C)C)(C)C)C2=CC=C(C=C2)C(=O)OC(C)(C)C
• IUPAC Name: tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate
• InChIKey: GNXLDEFJAZGNCJ-UHFFFAOYSA-N
• INCHI: 1S/C17H25BO4/c1-15(2,3)20-14(19)12-8-10-13(11-9-12)18-21-16(4,5)17(6,7)22-18/h8-11H,1-7H3
• Isómeros SMILES: B1(OC(C(O1)(C)C)(C)C)C2=CC=C(C=C2)C(=O)OC(C)(C)C
• WGK Alemania: 3
• PubChem CID: 4376766
• Peso molecular: 304.19
• Reaxy-Rn: 10263656

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: Benzene and substituted derivatives
• Subclass: Benzoic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzoic acid esters
• Alternative Parents: Benzoyl derivatives Dioxaborolanes Boronic acid esters Carboxylic acid esters Oxacyclic compounds Organic metalloid salts Monocarboxylic acids and derivatives Organooxygen compounds Organometalloid compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Benzoate ester - Benzoyl - Boronic acid ester - 1,3,2-dioxaborolane - Boronic acid derivative - Carboxylic acid ester - Oxacycle - Carboxylic acid derivative - Organic metalloid salt - Organoheterocyclic compound - Monocarboxylic acid or derivatives - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organic metalloid moeity - Organooxygen compound - Aromatic heteromonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as benzoic acid esters. These are ester derivatives of benzoic acid.
• 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): 128-132℃
• Peso molecular: 304.200 g/mol
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 4
• Exact Mass: 304.185 Da
• Monoisotopic Mass: 304.185 Da
• Topological Polar Surface Area: 44.800 Ų
• Heavy Atom Count: 22
• Formal Charge: 0
• Complexity: 401.000
• 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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