(2,4-Difluoro-3-methylphenyl)boronic acid (contains varying amounts of Anhydride) - ≥98% , CAS No.1619980-13-0

CAS: 1619980-13-0 Cat. No.: D587508 Molecular Weight: 171.94 EC Number: 161-267-8

GRADE & PURITY ≥98%

Storage

Store at 2-8°C,Argon charged

Shipped In

Wet ice

Specifications

Specifications & Purity

≥98%

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

≥98%

Names and Identifiers

• Canonical Smiles: B(C1=C(C(=C(C=C1)F)C)F)(O)O
• IUPAC Name: (2,4-difluoro-3-methylphenyl)boronic acid
• InChIKey: UEVQAPSBQZFLML-UHFFFAOYSA-N
• INCHI: 1S/C7H7BF2O2/c1-4-6(9)3-2-5(7(4)10)8(11)12/h2-3,11-12H,1H3
• Isomeric SMILES: B(C1=C(C(=C(C=C1)F)C)F)(O)O
• Molecular Weight: 171.94
• Reaxy-Rn: 32674075
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=32674075&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Halobenzenes
• Intermediate Tree Nodes: Not available
• Direct Parent: Fluorobenzenes
• Alternative Parents: Boronic acids Vinyl fluorides Organic metalloid salts Fluoroalkenes Organofluorides Organoboron compounds Organic oxygen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Fluorobenzene - Boronic acid - Boronic acid derivative - Organic metalloid salt - Fluoroalkene - Haloalkene - Vinyl halide - Vinyl fluoride - Organic oxygen compound - Hydrocarbon derivative - Organic salt - Organofluoride - Organoboron compound - Organohalogen compound - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as fluorobenzenes. These are compounds containing one or more fluorine atoms attached to a 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

Chemical and Physical Properties

• Molecular Weight: 171.940 g/mol
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 1
• Exact Mass: 172.051 Da
• Monoisotopic Mass: 172.051 Da
• Topological Polar Surface Area: 40.500 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 156.000
• 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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