2-Acetamido-4-(trifluoromethoxy)phenylboronic acid, pinacol ester - ≥96% , CAS No.1150271-56-9

CAS: 1150271-56-9 Cat. No.: A179665 Peso molecular: 345.1

GRADE & PURITY ≥96%

Synonyms

J-003199 | DTXSID90674911 | 2-Acetamido-4-(trifluoromethoxy)phenylboronic acid, pinacol ester | 2-Acetamido-4-(trifluoromethoxy)phenylboronic acid, pinacol ester, AldrichCPR | N-(2-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)-5-(trifluoromethoxy)phenyl)a

Storage

Room temperature

Shipped In

Normal

Specifications

Sinónimos

J-003199 | DTXSID90674911 | 2-Acetamido-4-(trifluoromethoxy)phenylboronic acid, pinacol ester | 2-Acetamido-4-(trifluoromethoxy)phenylboronic acid, pinacol ester, AldrichCPR | N-(2-(4, 4, 5, 5-Tetramethyl-1, 3, 2-dioxaborolan-2-yl)-5-(trifluoromethoxy)phenyl)a

Especificaciones y pureza

≥96%

Condiciones de almacenamiento de almacenamiento

Room temperature

Enviado en

Normal

Pureza

≥96%

Nombres e identificadores

• Sonrisas canónicas: B1(OC(C(O1)(C)C)(C)C)C2=C(C=C(C=C2)OC(F)(F)F)NC(=O)C
• IUPAC Name: N-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5-(trifluoromethoxy)phenyl]acetamide
• InChIKey: OLWPFRXCCCYAMH-UHFFFAOYSA-N
• INCHI: 1S/C15H19BF3NO4/c1-9(21)20-12-8-10(22-15(17,18)19)6-7-11(12)16-23-13(2,3)14(4,5)24-16/h6-8H,1-5H3,(H,20,21)
• Isómeros SMILES: B1(OC(C(O1)(C)C)(C)C)C2=C(C=C(C=C2)OC(F)(F)F)NC(=O)C
• Peso molecular: 345.1
• Reaxy-Rn: 22580432
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=22580432&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Clase Benzene and substituted derivatives
      • Subclass Anilides

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: Benzene and substituted derivatives
• Subclass: Anilides
• Intermediate Tree Nodes: Not available
• Direct Parent: Acetanilides
• Alternative Parents: N-acetylarylamines Phenol ethers Phenoxy compounds Acetamides Boronic acid esters Dioxaborolanes Trihalomethanes Secondary carboxylic acid amides Organic metalloid salts Oxacyclic compounds Organofluorides Organic oxides Hydrocarbon derivatives Alkyl fluorides Carbonyl compounds Organometalloid compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Acetanilide - N-acetylarylamine - Phenoxy compound - Phenol ether - N-arylamide - Boronic acid ester - 1,3,2-dioxaborolane - Acetamide - Boronic acid derivative - Carboxamide group - Trihalomethane - Secondary carboxylic acid amide - Oxacycle - Organic metalloid salt - Organoheterocyclic compound - Carboxylic acid derivative - Halomethane - Organonitrogen compound - Organofluoride - Organic metalloid moeity - Organohalogen compound - Organic oxide - Organooxygen compound - Alkyl halide - Carbonyl group - Organic oxygen compound - Alkyl fluoride - Organic nitrogen compound - Hydrocarbon derivative - Aromatic heteromonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as acetanilides. These are organic compounds containing an acetamide group conjugated to a phenyl group.
• 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

Propiedades químicas y físicas

• Peso molecular: 345.120 g/mol
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 3
• Exact Mass: 345.136 Da
• Monoisotopic Mass: 345.136 Da
• Topological Polar Surface Area: 56.800 Ų
• Heavy Atom Count: 24
• Formal Charge: 0
• Complexity: 468.000
• 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

XLogP3