4-(tert-Butylaminocarbonyl)phenylboronic acid(contains varying amounts of Anhydride) - ≥98% , CAS No.850568-14-8

CAS: 850568-14-8 Cat. No.: T290764 Molecular Weight: 221.06

GRADE & PURITY ≥98%

Synonyms

4-(tert-butylcarbamoyl)phenylboronic acid;[4-[[(1,1-Dimethylethyl)amino]carbonyl]phenyl]boronic acid | D71315 | 4-(tert-Butylaminocarbonyl)phenylboronic acid | AKOS015838076 | 4-(tert-Butylaminocarbonyl)benzeneboronic acid | (4-(tert-Butylcarbamoyl)phenyl

Storage

Store at 2-8°C,Argon charged

Shipped In

Wet ice

Specifications

Synonyms

4-(tert-butylcarbamoyl)phenylboronic acid;[4-[[(1, 1-Dimethylethyl)amino]carbonyl]phenyl]boronic acid | D71315 | 4-(tert-Butylaminocarbonyl)phenylboronic acid | AKOS015838076 | 4-(tert-Butylaminocarbonyl)benzeneboronic acid | (4-(tert-Butylcarbamoyl)phenyl

Specifications & Purity

≥98%

Storage

Store at 2-8°C, Argon charged

Shipped In

Wet ice

This product requires cold chain shipping. Ground and other economy services are not available.

Purity

≥98%

Names and Identifiers

• Canonical Smiles: B(C1=CC=C(C=C1)C(=O)NC(C)(C)C)(O)O
• IUPAC Name: [4-(tert-butylcarbamoyl)phenyl]boronic acid
• InChIKey: JAIIZPWLCVMPFA-UHFFFAOYSA-N
• INCHI: 1S/C11H16BNO3/c1-11(2,3)13-10(14)8-4-6-9(7-5-8)12(15)16/h4-7,15-16H,1-3H3,(H,13,14)
• Isomeric SMILES: B(C1=CC=C(C=C1)C(=O)NC(C)(C)C)(O)O
• Molecular Weight: 221.06

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: Benzamides
• Alternative Parents: Benzoyl derivatives Secondary carboxylic acid amides Boronic acids Organic metalloid salts Organopnictogen compounds Organooxygen compounds Organonitrogen compounds Organoboron compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Benzamide - Benzoyl - Boronic acid derivative - Boronic acid - Carboxamide group - Secondary carboxylic acid amide - Organic metalloid salt - Carboxylic acid derivative - Organic nitrogen compound - Organooxygen compound - Organonitrogen compound - Organoboron compound - Organic salt - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organic oxygen compound - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as benzamides. These are organic compounds containing a carboxamido 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

• Melt Point(°C): 230-246ºC
• Molecular Weight: 221.060 g/mol
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 221.122 Da
• Monoisotopic Mass: 221.122 Da
• Topological Polar Surface Area: 69.600 Ų
• Heavy Atom Count: 16
• Formal Charge: 0
• Complexity: 242.000
• 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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