N,N,2-trimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide - ≥97% , CAS No.1011731-99-9

CAS: 1011731-99-9 Cat. No.: N626529 Molecular Weight: 289.18 PubChem CID: 59392606

GRADE & PURITY ≥97%

Synonyms

1011731-99-9 | N,N,2-trimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide | 2,n,n-trimethyl-4-(4,4,5,5-tetramethyl-[1,3,2]dioxaborolan-2-yl)-benzamide | MFCD18732734 | SCHEMBL2799366 | AKOS037647226 | AS-72894 | SY264607 | A1-10497 | N,N,2-T

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

1011731-99-9 | N, N, 2-trimethyl-4-(4, 4, 5, 5-tetramethyl-1, 3, 2-dioxaborolan-2-yl)benzamide | 2, n, n-trimethyl-4-(4, 4, 5, 5-tetramethyl-[1, 3, 2]dioxaborolan-2-yl)-benzamide | MFCD18732734 | SCHEMBL2799366 | AKOS037647226 | AS-72894 | SY264607 | A1-10497 | N, N, 2-T

Specifications & Purity

≥97%

Storage

Room temperature

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(C)C)C
• IUPAC Name: N,N,2-trimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide
• InChIKey: CCVQRQAYAOUDGP-UHFFFAOYSA-N
• INCHI: 1S/C16H24BNO3/c1-11-10-12(8-9-13(11)14(19)18(6)7)17-20-15(2,3)16(4,5)21-17/h8-10H,1-7H3
• Isomeric SMILES: B1(OC(C(O1)(C)C)(C)C)C2=CC(=C(C=C2)C(=O)N(C)C)C
• PubChem CID: 59392606
• Molecular Weight: 289.18

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: o-Toluamides Benzoyl derivatives Tertiary carboxylic acid amides Dioxaborolanes Boronic acid esters Tertiary amines Amino acids and derivatives Oxacyclic compounds Organic metalloid salts Organooxygen compounds Organometalloid compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Benzamide - O-toluamide - Toluamide - Benzoyl - Toluene - Boronic acid ester - 1,3,2-dioxaborolane - Tertiary carboxylic acid amide - Amino acid or derivatives - Boronic acid derivative - Carboxamide group - Tertiary amine - Oxacycle - Organic metalloid salt - Carboxylic acid derivative - Organoheterocyclic compound - Organic nitrogen compound - Amine - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Organic metalloid moeity - Organonitrogen compound - Organooxygen 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: 289.200 g/mol
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 289.185 Da
• Monoisotopic Mass: 289.185 Da
• Topological Polar Surface Area: 38.800 Ų
• Heavy Atom Count: 21
• Formal Charge: 0
• Complexity: 392.000
• 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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