3-(Trifluoromethoxy)phenylboronic Acid (contains varying amounts of Anhydride) - ≥98% , CAS No.179113-90-7

CAS: 179113-90-7 Cat. No.: T102723 Molecular Weight: 205.93 EC Number: 642-464-2 PubChem CID: 2734385

GRADE & PURITY ≥98%

Synonyms

Z1037570248 | [3-(trifluoromethoxy)phenyl]boronic Acid | 3-trifluoromethoxybenzene boronic acid | AM20060165 | BCP21459 | MFCD01320697 | SCHEMBL28261 | Boronic acid, [3-(trifluoromethoxy)phenyl]- | (3-(trifluoro methoxy)phenyl)boronic acid | FT-0613901 |

Storage

Argon charged,Room temperature

Shipped In

Normal

Overview

Precursor commonly used in the synthesis of biologically active compounds including: Multisubstituted purines for use as P2X7 antagonists in the treatment of pain; Heteroaryl substituted tetrahydropyrroloijquinolinone derivatives as aldosterone synthase inhibitors; Fluorohydroquinolineethanol as a CETP inhibitor; Biaryl amides with muscarinic acetylcholine receptor subtype M1 agonist activity; C2-aryl pyrrolobenzodiasepine antitumor agents; Piperazine-bisamide for obesity treatments

Specifications

Synonyms

Z1037570248 | [3-(trifluoromethoxy)phenyl]boronic Acid | 3-trifluoromethoxybenzene boronic acid | AM20060165 | BCP21459 | MFCD01320697 | SCHEMBL28261 | Boronic acid, [3-(trifluoromethoxy)phenyl]- | (3-(trifluoro methoxy)phenyl)boronic acid | FT-0613901 |

Specifications & Purity

≥98%

Storage

Argon charged, Room temperature

Shipped In

Normal

Purity

≥98%

Names and Identifiers

• Pubchem Sid: 488192567
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488192567
• Canonical Smiles: B(C1=CC(=CC=C1)OC(F)(F)F)(O)O
• IUPAC Name: [3-(trifluoromethoxy)phenyl]boronic acid
• InChIKey: UWDFWVLAHRQSKK-UHFFFAOYSA-N
• INCHI: 1S/C7H6BF3O3/c9-7(10,11)14-6-3-1-2-5(4-6)8(12)13/h1-4,12-13H
• Isomeric SMILES: B(C1=CC(=CC=C1)OC(F)(F)F)(O)O
• WGK Germany: 3
• PubChem CID: 2734385
• Molecular Weight: 205.93
• Reaxy-Rn: 7531456

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 Trihalomethanes Boronic acids Organic metalloid salts Organooxygen compounds Organofluorides Organoboron compounds Hydrocarbon derivatives Alkyl fluorides
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Phenoxy compound - Phenol ether - Monocyclic benzene moiety - Trihalomethane - Boronic acid derivative - Boronic acid - Organic metalloid salt - Alkyl fluoride - Organic salt - Organooxygen compound - Organofluoride - Organoboron compound - Organohalogen compound - Hydrocarbon derivative - Halomethane - Organic oxygen compound - Alkyl halide - 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

• Melt Point(°C): 84-89°C
• Molecular Weight: 205.930 g/mol
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 2
• 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: 186.000
• 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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