5-(Ethoxycarbonyl)-2-methoxyphenylboronic acid - ≥95% , CAS No.957062-53-2

CAS: 957062-53-2 Cat. No.: E188754 Molecular Weight: 224

GRADE & PURITY ≥95%

Synonyms

A858902 | (5-ethoxycarbonyl-2-methoxyphenyl)boronic acid | (5-Ethoxycarbonyl-2-methoxy-phenyl)boronic acid | PS-9726 | AKOS015838805 | DTXSID50656915 | 5-(Ethoxycarbonyl)-2-methoxybenzeneboronic acid | MFCD09800892 | [5-(Ethoxycarbonyl)-2-methoxyphenyl]bo

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

A858902 | (5-ethoxycarbonyl-2-methoxyphenyl)boronic acid | (5-Ethoxycarbonyl-2-methoxy-phenyl)boronic acid | PS-9726 | AKOS015838805 | DTXSID50656915 | 5-(Ethoxycarbonyl)-2-methoxybenzeneboronic acid | MFCD09800892 | [5-(Ethoxycarbonyl)-2-methoxyphenyl]bo

Specifications & Purity

≥95%

Storage

Room temperature

Shipped In

Normal

Purity

≥95%

Names and Identifiers

• Canonical Smiles: B(C1=C(C=CC(=C1)C(=O)OCC)OC)(O)O
• IUPAC Name: (5-ethoxycarbonyl-2-methoxyphenyl)boronic acid
• InChIKey: NNQFBMDJWJUGQO-UHFFFAOYSA-N
• INCHI: 1S/C10H13BO5/c1-3-16-10(12)7-4-5-9(15-2)8(6-7)11(13)14/h4-6,13-14H,3H2,1-2H3
• Isomeric SMILES: B(C1=C(C=CC(=C1)C(=O)OCC)OC)(O)O
• Molecular Weight: 224
• Reaxy-Rn: 34061255
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=34061255&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Benzoic acids and derivatives
        • Level5 Methoxybenzoic acids and derivatives
          • Level6 P-methoxybenzoic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Benzoic acids and derivatives
• Intermediate Tree Nodes: Methoxybenzoic acids and derivatives
• Direct Parent: P-methoxybenzoic acids and derivatives
• Alternative Parents: Benzoic acid esters Phenoxy compounds Methoxybenzenes Benzoyl derivatives Anisoles Alkyl aryl ethers Carboxylic acid esters Boronic acids Organic metalloid salts Organometalloid compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: P-methoxybenzoic acid or derivatives - Benzoate ester - Phenoxy compound - Anisole - Methoxybenzene - Benzoyl - Phenol ether - Alkyl aryl ether - Boronic acid derivative - Boronic acid - Carboxylic acid ester - Carboxylic acid derivative - Organic metalloid salt - Ether - Organic oxide - Organic oxygen compound - Hydrocarbon derivative - Organic metalloid moeity - Organooxygen compound - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as p-methoxybenzoic acids and derivatives. These are benzoic acids in which the hydrogen atom at position 4 of the benzene ring is replaced by a methoxy 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

Chemical and Physical Properties

• Molecular Weight: 224.020 g/mol
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 5
• Exact Mass: 224.086 Da
• Monoisotopic Mass: 224.086 Da
• Topological Polar Surface Area: 76.000 Ų
• Heavy Atom Count: 16
• Formal Charge: 0
• Complexity: 233.000
• 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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