4-Acetamidomethylphenylboronic acid - ≥98% , CAS No.850568-41-1

CAS: 850568-41-1 Cat. No.: A187042 Molecular Weight: 193 EC Number: 695-699-8

GRADE & PURITY ≥98%

Synonyms

4-acetamidomethylbenzeneboronic acid | 4-(Acetamidomethyl)benzeneboronic acid | [4-(acetamidomethyl)phenyl]boronic acid | 4-[(Acetylamino)methyl]benzeneboronic acid | PS-9430 | (4-ACETAMIDOMETHYLPHENYL)BORONIC ACID | (4-acetamidomethylphenyl)-boronic acid

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

4-acetamidomethylbenzeneboronic acid | 4-(Acetamidomethyl)benzeneboronic acid | [4-(acetamidomethyl)phenyl]boronic acid | 4-[(Acetylamino)methyl]benzeneboronic acid | PS-9430 | (4-ACETAMIDOMETHYLPHENYL)BORONIC ACID | (4-acetamidomethylphenyl)-boronic acid

Specifications & Purity

≥98%

Storage

Room temperature

Shipped In

Normal

Purity

≥98%

Names and Identifiers

• Canonical Smiles: B(C1=CC=C(C=C1)CNC(=O)C)(O)O
• IUPAC Name: [4-(acetamidomethyl)phenyl]boronic acid
• InChIKey: ZMJVNKSOLIUBKO-UHFFFAOYSA-N
• INCHI: 1S/C9H12BNO3/c1-7(12)11-6-8-2-4-9(5-3-8)10(13)14/h2-5,13-14H,6H2,1H3,(H,11,12)
• Isomeric SMILES: B(C1=CC=C(C=C1)CNC(=O)C)(O)O
• Molecular Weight: 193
• Reaxy-Rn: 15569045
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=15569045&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzene and substituted derivatives
• Alternative Parents: Acetamides Secondary carboxylic acid amides Boronic acids Organic metalloid salts Organonitrogen compounds Organometalloid compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Monocyclic benzene moiety - Acetamide - Boronic acid derivative - Boronic acid - Carboxamide group - Secondary carboxylic acid amide - Organic metalloid salt - Carboxylic acid derivative - Organic nitrogen compound - Organonitrogen compound - Organic metalloid moeity - Organooxygen compound - Hydrocarbon derivative - Carbonyl group - Organic oxide - Organic oxygen compound - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as benzene and substituted derivatives. These are aromatic compounds containing one monocyclic ring system consisting of benzene.
• 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: 193.010 g/mol
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 193.091 Da
• Monoisotopic Mass: 193.091 Da
• Topological Polar Surface Area: 69.600 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 190.000
• 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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