5-Cyano-2-fluorophenylboronic Acid (contains varying amounts of Anhydride) - ≥97% , CAS No.468718-30-1

CAS: 468718-30-1 Cat. No.: C100740 Molecular Weight: 164.93 EC Number: 640-591-8

GRADE & PURITY ≥97%

Synonyms

EN300-173758 | AB13530 | MFCD03095147 | A7251 | DTXSID10382607 | 5-Cyano-2-fluorophenylboronic Acid (contains varying amounts of Anhydride) | ITCSMTHUTFTXLE-UHFFFAOYSA-N | PS-9478 | SY050871 | 2-fluoro-5-cyanophenyl boronic acid | J-517430 | AKOS004113986

Storage

Store at 2-8°C

Shipped In

Wet ice

Specifications

Synonyms

EN300-173758 | AB13530 | MFCD03095147 | A7251 | DTXSID10382607 | 5-Cyano-2-fluorophenylboronic Acid (contains varying amounts of Anhydride) | ITCSMTHUTFTXLE-UHFFFAOYSA-N | PS-9478 | SY050871 | 2-fluoro-5-cyanophenyl boronic acid | J-517430 | AKOS004113986

Specifications & Purity

≥97%

Storage

Store at 2-8°C

Shipped In

Wet ice

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

Purity

≥97%

Names and Identifiers

• Pubchem Sid: 488193948
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488193948
• Canonical Smiles: B(C1=C(C=CC(=C1)C#N)F)(O)O
• IUPAC Name: (5-cyano-2-fluorophenyl)boronic acid
• InChIKey: ITCSMTHUTFTXLE-UHFFFAOYSA-N
• INCHI: 1S/C7H5BFNO2/c9-7-2-1-5(4-10)3-6(7)8(11)12/h1-3,11-12H
• Isomeric SMILES: B(C1=C(C=CC(=C1)C#N)F)(O)O
• Molecular Weight: 164.93
• Reaxy-Rn: 11247292
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=11247292&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 Organopnictogen compounds Organofluorides Organoboron compounds 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 oxygen compound - Organic nitrogen compound - Organonitrogen compound - Organic salt - Hydrocarbon derivative - Organopnictogen compound - Organohalogen compound - Organoboron compound - Organofluoride - 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

• Melt Point(°C): 350-353°C
• 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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