3-Borono-4-fluorobenzamide - ≥97% , CAS No.874289-39-1

CAS: 874289-39-1 Cat. No.: B187467 Fórmula: C₇H₇BFNO₃ Peso molecular: 182.9 Número EC: 810-586-7

CALIDAD & PUREZA ≥97%

Synonyms

3-Borono-4-fluorobenzamide | (5-carbamoyl-2-fluorophenyl)boronic acid | AS-64797 | 5-Carbamoyl-2-fluorobenzeneboronic acid | A842190 | NDVPMVJEURRBQM-UHFFFAOYSA-N | MFCD08436055 | DTXSID50660198 | (5-aminocarbonyl-2-fluoranyl-phenyl)boronic acid | 2-fluor

Storage

Room temperature

Shipped In

Normal

Especificaciones

Sinónimos

3-Borono-4-fluorobenzamide | (5-carbamoyl-2-fluorophenyl)boronic acid | AS-64797 | 5-Carbamoyl-2-fluorobenzeneboronic acid | A842190 | NDVPMVJEURRBQM-UHFFFAOYSA-N | MFCD08436055 | DTXSID50660198 | (5-aminocarbonyl-2-fluoranyl-phenyl)boronic acid | 2-fluor

Especificaciones y pureza

≥97%

Condiciones de almacenamiento de almacenamiento

Room temperature

Enviado en

Normal

Pureza

≥97%

Nombres e identificadores

Sonrisas canónicas

B(C1=C(C=CC(=C1)C(=O)N)F)(O)O

IUPAC Name

(5-carbamoyl-2-fluorophenyl)boronic acid

InChIKey

NDVPMVJEURRBQM-UHFFFAOYSA-N

INCHI

1S/C7H7BFNO3/c9-6-2-1-4(7(10)11)3-5(6)8(12)13/h1-3,12-13H,(H2,10,11)

Isómeros SMILES

B(C1=C(C=CC(=C1)C(=O)N)F)(O)O

Peso molecular

182.9

Reaxy-Rn

18995330

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=18995330&ln=

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 4-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: 4-halobenzoic acids and derivatives
• Alternative Parents: Benzamides Benzoyl derivatives Fluorobenzenes Aryl fluorides Primary carboxylic acid amides Boronic acids Organic metalloid salts Organooxygen compounds Organonitrogen compounds Organometalloid compounds Organofluorides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: 4-halobenzoic acid or derivatives - Benzamide - Benzoyl - Fluorobenzene - Halobenzene - Aryl fluoride - Aryl halide - Boronic acid derivative - Boronic acid - Carboxamide group - Primary carboxylic acid amide - Organic metalloid salt - Carboxylic acid derivative - Organohalogen compound - Organic oxide - Organic oxygen compound - Organic nitrogen compound - Hydrocarbon derivative - Organic metalloid moeity - Organofluoride - Organonitrogen compound - Organooxygen compound - Aromatic homomonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as 4-halobenzoic acids and derivatives. These are benzoic acids or derivatives carrying a halogen atom at the 4-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: 182.950 g/mol
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 2
• Exact Mass: 183.05 Da
• Monoisotopic Mass: 183.05 Da
• Topological Polar Surface Area: 83.600 Ų
• Heavy Atom Count: 13
• Formal Charge: 0
• Complexity: 202.000
• 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

Preguntas frecuentes

What is the purity of this product?

This product is supplied at ≥97% purity (chemical assay). Lot-specific values are stated on the Certificate of Analysis.

How should this product be stored?

Store at room temperature.

How is this product shipped?

This product ships under standard ambient conditions. No temperature-controlled packaging is required.

What are the CAS number, molecular formula and molecular weight?

The CAS Number is 874289-39-1, the molecular formula is C7H7BFNO3, and the molecular weight is 182.9 g/mol. InChIKey NDVPMVJEURRBQM-UHFFFAOYSA-N.

What documentation is provided?

Available product documentation, including Certificates of Analysis (COA), Safety Data Sheets (SDS), and specification sheets, is shown in the product document area. Document availability and access follow the current site policy.