3-Acetoxy-4-methoxycarbonylphenylboronic acid, pinacol ester - ≥95% , CAS No.1073355-18-6

CAS: 1073355-18-6 Cat. No.: A179266 Peso molecular: 320.1 Número EC: 696-385-3

GRADE & PURITY ≥95%

Synonyms

BS-23597 | 3-ACETOXY-4-METHOXYCARBONYLPHENYLBORONIC ACID, PINACOL ESTER | Methyl 2-(acetyloxy)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate | Methyl2-acetoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate | YSB35518 | Methyl 2-acetoxy-

Storage

Room temperature

Shipped In

Normal

Specifications

Sinónimos

BS-23597 | 3-ACETOXY-4-METHOXYCARBONYLPHENYLBORONIC ACID, PINACOL ESTER | Methyl 2-(acetyloxy)-4-(4, 4, 5, 5-tetramethyl-1, 3, 2-dioxaborolan-2-yl)benzoate | Methyl2-acetoxy-4-(4, 4, 5, 5-tetramethyl-1, 3, 2-dioxaborolan-2-yl)benzoate | YSB35518 | Methyl 2-acetoxy-

Especificaciones y pureza

≥95%

Condiciones de almacenamiento de almacenamiento

Room temperature

Enviado en

Normal

Pureza

≥95%

Nombres e identificadores

• Sonrisas canónicas: B1(OC(C(O1)(C)C)(C)C)C2=CC(=C(C=C2)C(=O)OC)OC(=O)C
• IUPAC Name: methyl 2-acetyloxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate
• InChIKey: ZUWNUDWHBMLHSH-UHFFFAOYSA-N
• INCHI: 1S/C16H21BO6/c1-10(18)21-13-9-11(7-8-12(13)14(19)20-6)17-22-15(2,3)16(4,5)23-17/h7-9H,1-6H3
• Isómeros SMILES: B1(OC(C(O1)(C)C)(C)C)C2=CC(=C(C=C2)C(=O)OC)OC(=O)C
• Peso molecular: 320.1
• Reaxy-Rn: 61065473
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=61065473&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Clase Benzene and substituted derivatives
      • Subclass Benzoic acids and derivatives
        • Level5 Hydroxybenzoic acid derivatives
          • Level6 Salicylic acid and derivatives
            • Level7 Acylsalicylic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: Benzene and substituted derivatives
• Subclass: Benzoic acids and derivatives
• Intermediate Tree Nodes: Hydroxybenzoic acid derivatives - Salicylic acid and derivatives
• Direct Parent: Acylsalicylic acids and derivatives
• Alternative Parents: Phenol esters Benzoic acid esters Phenoxy compounds Benzoyl derivatives Dicarboxylic acids and derivatives Methyl esters Dioxaborolanes Boronic acid esters Oxacyclic compounds Organic metalloid salts Organoboron compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Acylsalicylic acid or derivatives - Benzoate ester - Phenol ester - Phenoxy compound - Benzoyl - Dicarboxylic acid or derivatives - Boronic acid ester - Methyl ester - 1,3,2-dioxaborolane - Boronic acid derivative - Carboxylic acid ester - Oxacycle - Organic metalloid salt - Organoheterocyclic compound - Carboxylic acid derivative - Organic oxygen compound - Organoboron compound - Organooxygen compound - Carbonyl group - Organic salt - Hydrocarbon derivative - Organic oxide - Aromatic heteromonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as acylsalicylic acids and derivatives. These are salicylic acids or derivatives, that are O-acylated.
• 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

• Peso molecular: 320.100 g/mol
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 5
• Exact Mass: 320.143 Da
• Monoisotopic Mass: 320.143 Da
• Topological Polar Surface Area: 71.100 Ų
• Heavy Atom Count: 23
• Formal Charge: 0
• Complexity: 459.000
• 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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