2-Benzyloxy-5-(trifluoromethyl)pyridine-3-boronic acid - ≥98% , CAS No.850864-60-7

CAS: 850864-60-7 Cat. No.: B187091 Molecular Weight: 297

GRADE & PURITY ≥98%

Synonyms

2-(Benzyloxy)-5-(trifluoromethyl)pyridine-3-boronic Acid | MFCD13195242 | AT15727 | (2-(Benzyloxy)-5-(trifluoromethyl)-pyridin-3-yl)boronic acid | (2-(Benzyloxy)-5-(trifluoromethyl)pyridin-3-yl)boronic acid | DTXSID50681904 | [2-(Benzyloxy)-5-(trifluorome

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

2-(Benzyloxy)-5-(trifluoromethyl)pyridine-3-boronic Acid | MFCD13195242 | AT15727 | (2-(Benzyloxy)-5-(trifluoromethyl)-pyridin-3-yl)boronic acid | (2-(Benzyloxy)-5-(trifluoromethyl)pyridin-3-yl)boronic acid | DTXSID50681904 | [2-(Benzyloxy)-5-(trifluorome

Specifications & Purity

≥98%

Storage

Room temperature

Shipped In

Normal

Purity

≥98%

Names and Identifiers

• Canonical Smiles: B(C1=CC(=CN=C1OCC2=CC=CC=C2)C(F)(F)F)(O)O
• IUPAC Name: [2-phenylmethoxy-5-(trifluoromethyl)pyridin-3-yl]boronic acid
• InChIKey: OYAUWZJANZRGQV-UHFFFAOYSA-N
• INCHI: 1S/C13H11BF3NO3/c15-13(16,17)10-6-11(14(19)20)12(18-7-10)21-8-9-4-2-1-3-5-9/h1-7,19-20H,8H2
• Isomeric SMILES: B(C1=CC(=CN=C1OCC2=CC=CC=C2)C(F)(F)F)(O)O
• Molecular Weight: 297
• Reaxy-Rn: 14391872
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=14391872&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic oxygen compounds
    • Class Organooxygen compounds
      • Subclass Ethers

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• Class: Organooxygen compounds
• Subclass: Ethers
• Intermediate Tree Nodes: Not available
• Direct Parent: Alkyl aryl ethers
• Alternative Parents: Pyridines and derivatives Benzene and substituted derivatives Heteroaromatic compounds Boronic acids Organic metalloid salts Azacyclic compounds Organonitrogen compounds Organometalloid compounds Organofluorides Hydrocarbon derivatives Alkyl fluorides
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Alkyl aryl ether - Monocyclic benzene moiety - Pyridine - Benzenoid - Heteroaromatic compound - Boronic acid derivative - Boronic acid - Azacycle - Organic metalloid salt - Organoheterocyclic compound - Organic metalloid moeity - Organohalogen compound - Alkyl fluoride - Organic nitrogen compound - Hydrocarbon derivative - Organofluoride - Organonitrogen compound - Alkyl halide - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as alkyl aryl ethers. These are organic compounds containing the alkyl aryl ether functional group with the generic formula R-O-R' , where R is an alkyl group and R' is an aryl group.
• 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: 297.040 g/mol
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 4
• Exact Mass: 297.078 Da
• Monoisotopic Mass: 297.078 Da
• Topological Polar Surface Area: 62.600 Ų
• Heavy Atom Count: 21
• Formal Charge: 0
• Complexity: 324.000
• 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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