4-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide - ≥97% , CAS No.179117-44-3

CAS: 179117-44-3 Cat. No.: A168004 Molecular Weight: 247.10 EC Number: 675-000-2

GRADE & PURITY ≥97%

Synonyms

MFCD05663887 | AB22030 | BENZAMIDE, 4-(4,4,5,5-TETRAMETHYL-1,3,2-DIOXABOROLAN-2-YL)- | 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-benzamide, AldrichCPR | 4-Carbamoylphenylboronic Acid Pinacol Ester | 4-Aminocarbonylphenylboronic acid, pinacol ester,

Storage

Room temperature,Argon charged

Shipped In

Normal

Specifications

Synonyms

MFCD05663887 | AB22030 | BENZAMIDE, 4-(4, 4, 5, 5-TETRAMETHYL-1, 3, 2-DIOXABOROLAN-2-YL)- | 4-(4, 4, 5, 5-tetramethyl-1, 3, 2-dioxaborolan-2-yl)-benzamide, AldrichCPR | 4-Carbamoylphenylboronic Acid Pinacol Ester | 4-Aminocarbonylphenylboronic acid, pinacol ester,

Specifications & Purity

≥97%

Storage

Room temperature, Argon charged

Shipped In

Normal

Purity

≥97%

Names and Identifiers

• Canonical Smiles: B1(OC(C(O1)(C)C)(C)C)C2=CC=C(C=C2)C(=O)N
• IUPAC Name: 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide
• InChIKey: NWEMAGLLVQDEKL-UHFFFAOYSA-N
• INCHI: 1S/C13H18BNO3/c1-12(2)13(3,4)18-14(17-12)10-7-5-9(6-8-10)11(15)16/h5-8H,1-4H3,(H2,15,16)
• Isomeric SMILES: B1(OC(C(O1)(C)C)(C)C)C2=CC=C(C=C2)C(=O)N
• Molecular Weight: 247.10
• Reaxy-Rn: 14212799
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=14212799&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: Benzamides
• Alternative Parents: Benzoyl derivatives Dioxaborolanes Boronic acid esters Primary carboxylic acid amides Oxacyclic compounds Organic metalloid salts Organopnictogen compounds Organooxygen compounds Organonitrogen compounds Organoboron compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Benzamide - Benzoyl - Boronic acid ester - 1,3,2-dioxaborolane - Boronic acid derivative - Carboxamide group - Primary carboxylic acid amide - Carboxylic acid derivative - Oxacycle - Organic metalloid salt - Organoheterocyclic compound - Organonitrogen compound - Organoboron compound - Organic nitrogen compound - Hydrocarbon derivative - Organic oxide - Organooxygen compound - Organic oxygen compound - Organic salt - Organopnictogen compound - Aromatic heteromonocyclic 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

• Molecular Weight: 247.100 g/mol
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 247.138 Da
• Monoisotopic Mass: 247.138 Da
• Topological Polar Surface Area: 61.600 Ų
• Heavy Atom Count: 18
• Formal Charge: 0
• Complexity: 319.000
• 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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