[5-Bromo-2-(trifluoromethoxy)phenyl]boronic acid - ≥96% , CAS No.1072951-56-4

CAS: 1072951-56-4 Cat. No.: B179227 Molecular Weight: 284.8 EC Number: 861-586-9

GRADE & PURITY ≥96%

Synonyms

A895537 | MFCD11504857 | 5-BROMO-2-TRIFLUOROMETHOXYPHENYLBORONIC ACID | AKOS015834777 | 1072951-56-4 | (5-Bromo-2-(trifluoromethoxy)phenyl)boronicacid | DTXSID50673889 | PS-9734 | (5-Bromo-2-(trifluoromethoxy)phenyl)boronic acid | [5-bromo-2-(trifluoromet

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

A895537 | MFCD11504857 | 5-BROMO-2-TRIFLUOROMETHOXYPHENYLBORONIC ACID | AKOS015834777 | 1072951-56-4 | (5-Bromo-2-(trifluoromethoxy)phenyl)boronicacid | DTXSID50673889 | PS-9734 | (5-Bromo-2-(trifluoromethoxy)phenyl)boronic acid | [5-bromo-2-(trifluoromet

Specifications & Purity

≥96%

Storage

Room temperature

Shipped In

Normal

Purity

≥96%

Names and Identifiers

• Pubchem Sid: 504770730
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504770730
• Canonical Smiles: B(C1=C(C=CC(=C1)Br)OC(F)(F)F)(O)O
• IUPAC Name: [5-bromo-2-(trifluoromethoxy)phenyl]boronic acid
• InChIKey: GLPYFDWQKJBUGP-UHFFFAOYSA-N
• INCHI: 1S/C7H5BBrF3O3/c9-4-1-2-6(15-7(10,11)12)5(3-4)8(13)14/h1-3,13-14H
• Isomeric SMILES: B(C1=C(C=CC(=C1)Br)OC(F)(F)F)(O)O
• Molecular Weight: 284.8
• Reaxy-Rn: 36976152
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=36976152&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 Bromobenzenes Aryl bromides Trihalomethanes Boronic acids Organic metalloid salts Organooxygen compounds Organometalloid compounds Organofluorides Organobromides Hydrocarbon derivatives Alkyl fluorides
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Phenoxy compound - Phenol ether - Bromobenzene - Halobenzene - Aryl bromide - Aryl halide - Monocyclic benzene moiety - Trihalomethane - Boronic acid derivative - Boronic acid - Organic metalloid salt - Organohalogen compound - Organobromide - Organofluoride - Organooxygen compound - Alkyl fluoride - Hydrocarbon derivative - Halomethane - Organic oxygen compound - Alkyl halide - Organic metalloid moeity - 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: 284.820 g/mol
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 2
• Exact Mass: 283.947 Da
• Monoisotopic Mass: 283.947 Da
• Topological Polar Surface Area: 49.700 Ų
• Heavy Atom Count: 15
• Formal Charge: 0
• Complexity: 214.000
• 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

XLogP3