3-Difluoromethoxy-4-fluoro-benzeneboronic acid (contains varying amounts of Anhydride) - ≥95% , CAS No.958451-70-2

CAS: 958451-70-2 Cat. No.: D335148 Molecular Weight: 205.93

GRADE & PURITY ≥95%

Synonyms

EN300-1699429 | (3-(Difluoromethoxy)-4-fluorophenyl)boronic acid | [3-(difluoromethoxy)-4-fluorophenyl]boronic acid | 3-Difluoromethoxy-4-fluorobenzeneboronic acid | 3-DIFLUOROMETHOXY-4-FLUORO-BENZENEBORONIC ACID | AKOS015969272 | IQCNHLWEOWQMOW-UHFFFAOYS

Storage

Store at 2-8°C

Shipped In

Wet ice

Specifications

Synonyms

EN300-1699429 | (3-(Difluoromethoxy)-4-fluorophenyl)boronic acid | [3-(difluoromethoxy)-4-fluorophenyl]boronic acid | 3-Difluoromethoxy-4-fluorobenzeneboronic acid | 3-DIFLUOROMETHOXY-4-FLUORO-BENZENEBORONIC ACID | AKOS015969272 | IQCNHLWEOWQMOW-UHFFFAOYS

Specifications & Purity

≥95%

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

≥95%

Names and Identifiers

• Pubchem Sid: 504770563
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504770563
• Canonical Smiles: B(C1=CC(=C(C=C1)F)OC(F)F)(O)O
• IUPAC Name: [3-(difluoromethoxy)-4-fluorophenyl]boronic acid
• InChIKey: IQCNHLWEOWQMOW-UHFFFAOYSA-N
• INCHI: 1S/C7H6BF3O3/c9-5-2-1-4(8(12)13)3-6(5)14-7(10)11/h1-3,7,12-13H
• Isomeric SMILES: B(C1=CC(=C(C=C1)F)OC(F)F)(O)O
• Molecular Weight: 205.93
• Reaxy-Rn: 35093528
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=35093528&ln=

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 Fluorobenzenes Aryl fluorides Boronic acids Organic metalloid salts Organooxygen compounds Organometalloid compounds Organofluorides Hydrocarbon derivatives Alkyl fluorides
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Phenoxy compound - Phenol ether - Fluorobenzene - Halobenzene - Aryl fluoride - Aryl halide - Monocyclic benzene moiety - Boronic acid - Boronic acid derivative - Organic metalloid salt - Organic metalloid moeity - Organohalogen compound - Hydrocarbon derivative - Organic oxygen compound - Alkyl halide - Alkyl fluoride - Organofluoride - 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

• Refractive Index: n20D1.46 (Predicted)
• Boil Point(°C): ~310.8° C at 760 mmHg (Predicted)
• Molecular Weight: 205.930 g/mol
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 3
• Exact Mass: 206.036 Da
• Monoisotopic Mass: 206.036 Da
• Topological Polar Surface Area: 49.700 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 182.000
• 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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