3-Fluoro-4-methylphenylboronic acid - ≥97% , CAS No.168267-99-0

CAS: 168267-99-0 Cat. No.: F104346 Molecular Weight: 153.95 EC Number: 677-535-7

GRADE & PURITY ≥97%

Synonyms

3-Fluoro-4-methylbenzeneboronicacid | DTXSID30382205 | SY007913 | WPVBHUUZDFUIJA-UHFFFAOYSA-N | (3-fluoro-4-methylphenyl)boronic acid | STL557318 | A810955 | 3-Fluoro-4-methylphenylboronic acid | 3-fluoro-4-methyl-phenylboronic acid | FT-0600750 | AM20050

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

3-Fluoro-4-methylbenzeneboronicacid | DTXSID30382205 | SY007913 | WPVBHUUZDFUIJA-UHFFFAOYSA-N | (3-fluoro-4-methylphenyl)boronic acid | STL557318 | A810955 | 3-Fluoro-4-methylphenylboronic acid | 3-fluoro-4-methyl-phenylboronic acid | FT-0600750 | AM20050

Specifications & Purity

≥97%

Storage

Room temperature

Shipped In

Normal

Purity

≥97%

Names and Identifiers

• Pubchem Sid: 488193877
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488193877
• Canonical Smiles: B(C1=CC(=C(C=C1)C)F)(O)O
• IUPAC Name: (3-fluoro-4-methylphenyl)boronic acid
• InChIKey: WPVBHUUZDFUIJA-UHFFFAOYSA-N
• INCHI: 1S/C7H8BFO2/c1-5-2-3-6(8(10)11)4-7(5)9/h2-4,10-11H,1H3
• Isomeric SMILES: B(C1=CC(=C(C=C1)C)F)(O)O
• WGK Germany: 3
• Molecular Weight: 153.95
• Reaxy-Rn: 8544594
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=8544594&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Halobenzenes

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Halobenzenes
• Intermediate Tree Nodes: Not available
• Direct Parent: Fluorobenzenes
• Alternative Parents: Toluenes Aryl fluorides Boronic acids Organic metalloid salts Organofluorides Organoboron compounds Organic oxygen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Toluene - Fluorobenzene - Aryl halide - Aryl fluoride - Boronic acid - Boronic acid derivative - Organic metalloid salt - Organic oxygen compound - Hydrocarbon derivative - Organic salt - Organofluoride - Organoboron compound - Organohalogen compound - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as fluorobenzenes. These are compounds containing one or more fluorine atoms attached to 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

Mechanisms of Action

Chemical and Physical Properties

• Melt Point(°C): 232-237°C
• Molecular Weight: 153.950 g/mol
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 154.06 Da
• Monoisotopic Mass: 154.06 Da
• Topological Polar Surface Area: 40.500 Ų
• Heavy Atom Count: 11
• Formal Charge: 0
• Complexity: 132.000
• 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