3-(Methoxycarbamoyl)phenylboronic acid - ≥97% , CAS No.850567-26-9

CAS: 850567-26-9 Cat. No.: M186993 Molecular Weight: 194.98 EC Number: 640-439-0

GRADE & PURITY ≥97%

Synonyms

(3-(Methoxycarbamoyl)phenyl)boronic acid | DS-17410 | [3-(methoxycarbamoyl)phenyl]boronic acid | 3-(METHYLOXYAMINOCARBONYL)PHENYLBORONIC ACID | C76723 | FT-0690549 | (3-(Methoxycarbamoyl)phenyl)boronicacid | 3-(Methoxycarbamoyl)phenylboronic acid | DTXSID

Storage

Room temperature

Shipped In

Normal

Overview

Benzene boronic acid mediated the ortho specific hydroxyalkylation of phenols by aldehydes. The ability of boronic acids to reversibly bind diol functional groups has been utilized for fluorescent detection of saccharides. It can be a effective catalyst for amidation and esterification of carboxylic acids.

Specifications

Synonyms

(3-(Methoxycarbamoyl)phenyl)boronic acid | DS-17410 | [3-(methoxycarbamoyl)phenyl]boronic acid | 3-(METHYLOXYAMINOCARBONYL)PHENYLBORONIC ACID | C76723 | FT-0690549 | (3-(Methoxycarbamoyl)phenyl)boronicacid | 3-(Methoxycarbamoyl)phenylboronic acid | DTXSID

Specifications & Purity

≥97%

Storage

Room temperature

Shipped In

Normal

Purity

≥97%

Names and Identifiers

• Pubchem Sid: 488200935
• Canonical Smiles: B(C1=CC(=CC=C1)C(=O)NOC)(O)O
• IUPAC Name: [3-(methoxycarbamoyl)phenyl]boronic acid
• InChIKey: NDJZQOMZZXSXEM-UHFFFAOYSA-N
• INCHI: 1S/C8H10BNO4/c1-14-10-8(11)6-3-2-4-7(5-6)9(12)13/h2-5,12-13H,1H3,(H,10,11)
• Isomeric SMILES: B(C1=CC(=CC=C1)C(=O)NOC)(O)O
• Molecular Weight: 194.98
• Reaxy-Rn: 19132406
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=19132406&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Benzoic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzoic acids and derivatives
• Alternative Parents: Benzoyl derivatives Boronic acids Organic metalloid salts Carboxylic acids and derivatives Organooxygen compounds Organonitrogen compounds Organometalloid compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Benzoic acid or derivatives - Benzoyl - Boronic acid - Boronic acid derivative - Organic metalloid salt - Carboxylic acid derivative - Organic nitrogen compound - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Organic metalloid moeity - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as benzoic acids and derivatives. These are organic compounds containing a carboxylic acid substituent attached to a benzene ring.
• 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

• Solubility: Slightly soluble in water.
• Molecular Weight: 194.980 g/mol
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 3
• Exact Mass: 195.07 Da
• Monoisotopic Mass: 195.07 Da
• Topological Polar Surface Area: 78.800 Ų
• Heavy Atom Count: 14
• 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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