(2-Cyano-4-fluorophenyl)boronic acid(contains varying amounts of Anhydride) - ≥97% , CAS No.876601-43-3

CAS: 876601-43-3 Cat. No.: C195495 Molecular Weight: 164.93

GRADE & PURITY ≥97%

Synonyms

DTXSID90675201 | (2-cyano-4-fluoranyl-phenyl)boronic acid | Boronic acid, (2-cyano-4-fluorophenyl)- | TZAYQOISLSBMIP-UHFFFAOYSA-N | Boronic acid,b-(2-cyano-4-fluorophenyl)- | 2-Cyano-4-fluorophenylboronicacid | 2-CYANO-4-FLUOROPHENYLBORONIC ACID | DS-1692

Storage

Store at 2-8°C,Argon charged

Shipped In

Wet ice

Specifications

Synonyms

DTXSID90675201 | (2-cyano-4-fluoranyl-phenyl)boronic acid | Boronic acid, (2-cyano-4-fluorophenyl)- | TZAYQOISLSBMIP-UHFFFAOYSA-N | Boronic acid, b-(2-cyano-4-fluorophenyl)- | 2-Cyano-4-fluorophenylboronicacid | 2-CYANO-4-FLUOROPHENYLBORONIC ACID | DS-1692

Specifications & Purity

≥97%

Storage

Store at 2-8°C, Argon charged

Shipped In

Wet ice

This product requires cold chain shipping. Ground and other economy services are not available.

Purity

≥97%

Names and Identifiers

• Canonical Smiles: B(C1=C(C=C(C=C1)F)C#N)(O)O
• IUPAC Name: (2-cyano-4-fluorophenyl)boronic acid
• InChIKey: TZAYQOISLSBMIP-UHFFFAOYSA-N
• INCHI: 1S/C7H5BFNO2/c9-6-1-2-7(8(11)12)5(3-6)4-10/h1-3,11-12H
• Isomeric SMILES: B(C1=C(C=C(C=C1)F)C#N)(O)O
• Molecular Weight: 164.93
• Reaxy-Rn: 10340253
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=10340253&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Benzonitriles
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzonitriles
• Alternative Parents: Fluorobenzenes Aryl fluorides Boronic acids Organic metalloid salts Nitriles Organometalloid compounds Organofluorides Organic oxygen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Benzonitrile - Fluorobenzene - Halobenzene - Aryl fluoride - Aryl halide - Boronic acid derivative - Boronic acid - Organic metalloid salt - Carbonitrile - Nitrile - Organic nitrogen compound - Organofluoride - Organonitrogen compound - Hydrocarbon derivative - Cyanide - Organic oxygen compound - Organohalogen compound - Organic metalloid moeity - Aromatic homomonocyclic compound
• Description: 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

Chemical and Physical Properties

• Molecular Weight: 164.930 g/mol
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 1
• Exact Mass: 165.04 Da
• Monoisotopic Mass: 165.04 Da
• Topological Polar Surface Area: 64.300 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 203.000
• 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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