ácido 3-(etoxicarbonil)-5-metilfenilborónico, éster de pinacol - ≥98% , CAS No.1150271-63-8

CAS: 1150271-63-8 Cat. No.: E179671 Peso molecular: 290.2

GRADE & PURITY ≥98%

Synonyms

Ethyl 3-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate | AWB27163 | BS-19431 | Benzoic acid, 3-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-, ethyl ester | A893979 | MFCD12026076 | F86995 | DTXSID30674970 | 3-(Ethoxycarbonyl)-5-m

Storage

Temperatura ambiente

Shipped In

Normal

Specifications

Sinónimos

Ethyl 3-methyl-5-(4, 4, 5, 5-tetramethyl-1, 3, 2-dioxaborolan-2-yl)benzoate | AWB27163 | BS-19431 | Benzoic acid, 3-methyl-5-(4, 4, 5, 5-tetramethyl-1, 3, 2-dioxaborolan-2-yl)-, ethyl ester | A893979 | MFCD12026076 | F86995 | DTXSID30674970 | 3-(Ethoxycarbonyl)-5-m

Especificaciones y pureza

≥98%

Condiciones de almacenamiento de almacenamiento

Temperatura ambiente

Enviado en

Normal

Pureza

≥98%

Nombres e identificadores

• Sonrisas canónicas: B1(OC(C(O1)(C)C)(C)C)C2=CC(=CC(=C2)C(=O)OCC)C
• IUPAC Name: ethyl 3-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate
• InChIKey: RNSMBQXQPVWMCE-UHFFFAOYSA-N
• INCHI: 1S/C16H23BO4/c1-7-19-14(18)12-8-11(2)9-13(10-12)17-20-15(3,4)16(5,6)21-17/h8-10H,7H2,1-6H3
• Isómeros SMILES: B1(OC(C(O1)(C)C)(C)C)C2=CC(=CC(=C2)C(=O)OCC)C
• Peso molecular: 290.2
• Reaxy-Rn: 22249094
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=22249094&ln=

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 Toluenes Dioxaborolanes Boronic acid esters Carboxylic acid esters Oxacyclic compounds Organic metalloid salts Organooxygen compounds Organometalloid compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Benzoate ester - Benzoyl - Toluene - Boronic acid ester - 1,3,2-dioxaborolane - Boronic acid derivative - Carboxylic acid ester - Oxacycle - Carboxylic acid derivative - Organic metalloid salt - Organoheterocyclic compound - 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

• Peso molecular: 290.200 g/mol
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 4
• Exact Mass: 290.169 Da
• Monoisotopic Mass: 290.169 Da
• Topological Polar Surface Area: 44.800 Ų
• Heavy Atom Count: 21
• Formal Charge: 0
• Complexity: 378.000
• 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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