4-Fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile - ≥98% , CAS No.463335-96-8

CAS: 463335-96-8 Cat. No.: F290808 Peso molecular: 247.07 Número EC: 970-497-5

GRADE & PURITY ≥98%

Synonyms

2-CYANO-5-FLUOROPHENYLBORONIC ACID PINACOL ESTER | AKOS015842127 | ZULLJYIMHRJPQA-UHFFFAOYSA-N | AS-47613 | AB53941 | MFCD09878540 | 4-fluoro-2-(4,4,5,5-tetramethyl- [1,3,2] dioxaborolan-2-yl) -benzonitrile | 4-fluoro-2-(4,4,5,5-tetramethyl-[1,3,2] dioxab

Storage

Room temperature

Specifications

Sinónimos

2-CYANO-5-FLUOROPHENYLBORONIC ACID PINACOL ESTER | AKOS015842127 | ZULLJYIMHRJPQA-UHFFFAOYSA-N | AS-47613 | AB53941 | MFCD09878540 | 4-fluoro-2-(4, 4, 5, 5-tetramethyl- [1, 3, 2] dioxaborolan-2-yl) -benzonitrile | 4-fluoro-2-(4, 4, 5, 5-tetramethyl-[1, 3, 2] dioxab

Especificaciones y pureza

≥98%

Condiciones de almacenamiento de almacenamiento

Room temperature

Pureza

≥98%

Nombres e identificadores

• Sonrisas canónicas: B1(OC(C(O1)(C)C)(C)C)C2=C(C=CC(=C2)F)C#N
• IUPAC Name: 4-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile
• InChIKey: ZULLJYIMHRJPQA-UHFFFAOYSA-N
• INCHI: 1S/C13H15BFNO2/c1-12(2)13(3,4)18-14(17-12)11-7-10(15)6-5-9(11)8-16/h5-7H,1-4H3
• Isómeros SMILES: B1(OC(C(O1)(C)C)(C)C)C2=C(C=CC(=C2)F)C#N
• Peso molecular: 247.07
• Reaxy-Rn: 10166358
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=10166358&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: Benzene and substituted derivatives
• Subclass: Benzonitriles
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzonitriles
• Alternative Parents: Fluorobenzenes Aryl fluorides Dioxaborolanes Boronic acid esters Oxacyclic compounds Organic metalloid salts Nitriles Organooxygen compounds Organometalloid compounds Organofluorides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Benzonitrile - Fluorobenzene - Halobenzene - Aryl fluoride - Aryl halide - Boronic acid ester - 1,3,2-dioxaborolane - Boronic acid derivative - Oxacycle - Organic metalloid salt - Organoheterocyclic compound - Carbonitrile - Nitrile - Cyanide - Organooxygen compound - Organic oxygen compound - Organic nitrogen compound - Hydrocarbon derivative - Organohalogen compound - Organic metalloid moeity - Organofluoride - Organonitrogen compound - Aromatic heteromonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as benzonitriles. These are organic compounds containing a benzene bearing a nitrile substituent.
• 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

• Índice de refracción: n20D1.50 (Predicted)
• Punto de ebullición (°C): 362.95° C at 760 mmHg (Predicted)
• Punto de fusión (°C): 97.14° C (Predicted)
• Peso molecular: 247.070 g/mol
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 1
• Exact Mass: 247.118 Da
• Monoisotopic Mass: 247.118 Da
• Topological Polar Surface Area: 42.300 Ų
• Heavy Atom Count: 18
• Formal Charge: 0
• Complexity: 360.000
• 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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