3-Isopropoxy-2,4,6-trifluorobenzeneboronic acid - ≥95% , CAS No.871125-73-4

CAS: 871125-73-4 Cat. No.: I300929 Molecular Weight: 233.98

GRADE & PURITY ≥95%

Synonyms

{2,4,6-Trifluoro-3-[(propan-2-yl)oxy]phenyl}boronic acid | 3-Isopropoxy-2,4,6-trifluorophenylboronic acid, >=95% | (2,4,6-Trifluoro-3-isopropoxyphenyl)boronicacid | (2,4,6-Trifluoro-3-isopropoxyphenyl)boronic acid | AKOS015838531 | D71461 | 3-Isopropoxy-2

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

{2, 4, 6-Trifluoro-3-[(propan-2-yl)oxy]phenyl}boronic acid | 3-Isopropoxy-2, 4, 6-trifluorophenylboronic acid, >=95% | (2, 4, 6-Trifluoro-3-isopropoxyphenyl)boronicacid | (2, 4, 6-Trifluoro-3-isopropoxyphenyl)boronic acid | AKOS015838531 | D71461 | 3-Isopropoxy-2

Specifications & Purity

≥95%

Storage

Room temperature

Shipped In

Normal

Purity

≥95%

Names and Identifiers

• Canonical Smiles: B(C1=C(C(=C(C=C1F)F)OC(C)C)F)(O)O
• IUPAC Name: (2,4,6-trifluoro-3-propan-2-yloxyphenyl)boronic acid
• InChIKey: ROCZYUISNXPFSX-UHFFFAOYSA-N
• INCHI: 1S/C9H10BF3O3/c1-4(2)16-9-6(12)3-5(11)7(8(9)13)10(14)15/h3-4,14-15H,1-2H3
• Isomeric SMILES: B(C1=C(C(=C(C=C1F)F)OC(C)C)F)(O)O
• Molecular Weight: 233.98
• Reaxy-Rn: 49574783
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=49574783&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 Alkyl aryl ethers Aryl fluorides Boronic acids Organic metalloid salts Organofluorides Organoboron compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Phenoxy compound - Phenol ether - Alkyl aryl ether - Halobenzene - Fluorobenzene - Aryl fluoride - Aryl halide - Monocyclic benzene moiety - Boronic acid derivative - Boronic acid - Organic metalloid salt - Ether - Organic oxygen compound - Organohalogen compound - Organoboron compound - Organofluoride - Organooxygen compound - Organic salt - Hydrocarbon derivative - 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): 103-107
• Molecular Weight: 233.980 g/mol
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 3
• Exact Mass: 234.068 Da
• Monoisotopic Mass: 234.068 Da
• Topological Polar Surface Area: 49.700 Ų
• Heavy Atom Count: 16
• Formal Charge: 0
• Complexity: 230.000
• 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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