ácido 3-(dietilcarbamoil)-2-fluorofenilborónico, éster de pinacol - ≥96% , CAS No.1150271-35-4

CAS: 1150271-35-4 Cat. No.: D179657 Peso molecular: 321.2 PubChem CID: 46739334

GRADE & PURITY ≥96%

Synonyms

A1-22040 | 3-(Diethyl carbamoyl)-2-fluorophenylboronic acid pinacol ester | Benzamide, N,N-diethyl-2-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)- | BS-19414 | AKOS015999385 | DTXSID20674944 | J-003185 | 3-(Diethylcarbamoyl)-2-fluorophenylboroni

Storage

Temperatura ambiente

Shipped In

Normal

Specifications

Sinónimos

A1-22040 | 3-(Diethyl carbamoyl)-2-fluorophenylboronic acid pinacol ester | Benzamide, N, N-diethyl-2-fluoro-3-(4, 4, 5, 5-tetramethyl-1, 3, 2-dioxaborolan-2-yl)- | BS-19414 | AKOS015999385 | DTXSID20674944 | J-003185 | 3-(Diethylcarbamoyl)-2-fluorophenylboroni

Especificaciones y pureza

≥96%

Condiciones de almacenamiento de almacenamiento

Temperatura ambiente

Enviado en

Normal

Pureza

≥96%

Nombres e identificadores

• Sonrisas canónicas: B1(OC(C(O1)(C)C)(C)C)C2=C(C(=CC=C2)C(=O)N(CC)CC)F
• IUPAC Name: N,N-diethyl-2-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide
• InChIKey: LLJFOTFAXLGGPT-UHFFFAOYSA-N
• INCHI: 1S/C17H25BFNO3/c1-7-20(8-2)15(21)12-10-9-11-13(14(12)19)18-22-16(3,4)17(5,6)23-18/h9-11H,7-8H2,1-6H3
• Isómeros SMILES: B1(OC(C(O1)(C)C)(C)C)C2=C(C(=CC=C2)C(=O)N(CC)CC)F
• PubChem CID: 46739334
• Peso molecular: 321.2

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Clase Benzene and substituted derivatives
      • Subclass Benzoic acids and derivatives
        • Level5 Halobenzoic acids and derivatives
          • Level6 2-halobenzoic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: Benzene and substituted derivatives
• Subclass: Benzoic acids and derivatives
• Intermediate Tree Nodes: Halobenzoic acids and derivatives
• Direct Parent: 2-halobenzoic acids and derivatives
• Alternative Parents: Benzamides Benzoyl derivatives Fluorobenzenes Aryl fluorides Vinylogous halides Tertiary carboxylic acid amides Boronic acid esters Dioxaborolanes Tertiary amines Amino acids and derivatives Oxacyclic compounds Organic metalloid salts Organic oxides Organofluorides Organometalloid compounds Organooxygen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: 2-halobenzoic acid or derivatives - Benzamide - Benzoyl - Fluorobenzene - Halobenzene - Aryl fluoride - Aryl halide - Boronic acid ester - 1,3,2-dioxaborolane - Vinylogous halide - Tertiary carboxylic acid amide - Amino acid or derivatives - Boronic acid derivative - Carboxamide group - Tertiary amine - Organoheterocyclic compound - Organic metalloid salt - Carboxylic acid derivative - Oxacycle - Organohalogen compound - Organic nitrogen compound - Amine - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Organic metalloid moeity - Organofluoride - Organonitrogen compound - Organooxygen compound - Aromatic heteromonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as 2-halobenzoic acids and derivatives. These are benzoic acids or derivatives carrying a halogen atom at the 2-position of the 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

Propiedades químicas y físicas

• Peso molecular: 321.200 g/mol
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 4
• Exact Mass: 321.191 Da
• Monoisotopic Mass: 321.191 Da
• Topological Polar Surface Area: 38.800 Ų
• Heavy Atom Count: 23
• Formal Charge: 0
• Complexity: 424.000
• 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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