GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: B(C1=CC(=C(C=C1)C)OC(F)F)(O)O
• IUPAC Name: [3-(difluoromethoxy)-4-methylphenyl]boronic acid
• InChIKey: WVVOHJNTNLIDIK-UHFFFAOYSA-N
• INCHI: 1S/C8H9BF2O3/c1-5-2-3-6(9(12)13)4-7(5)14-8(10)11/h2-4,8,12-13H,1H3
• Isomeric SMILES: B(C1=CC(=C(C=C1)C)OC(F)F)(O)O
• Alternate CAS: 958451-74-6
• PubChem CID: 45158720

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Phenol ethers

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Phenol ethers
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenol ethers
• Alternative Parents: Phenoxy compounds Toluenes Boronic acids Organic metalloid salts Organooxygen compounds Organometalloid compounds Organofluorides Hydrocarbon derivatives Alkyl fluorides
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Phenoxy compound - Phenol ether - Toluene - Monocyclic benzene moiety - Boronic acid derivative - Boronic acid - Organic metalloid salt - Organofluoride - Organic metalloid moeity - Organohalogen compound - Alkyl fluoride - Hydrocarbon derivative - Organic oxygen compound - Alkyl halide - Organooxygen compound - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as phenol ethers. These are aromatic compounds containing an ether group substituted with 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: 201.970 g/mol
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 3
• Exact Mass: 202.061 Da
• Monoisotopic Mass: 202.061 Da
• Topological Polar Surface Area: 49.700 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 180.000
• 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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