4-Chloro-2-fluorophenylboronic Acid (contains varying amounts of Anhydride) - ≥97% , CAS No.160591-91-3

CAS: 160591-91-3 Cat. No.: C102614 Molecular Weight: 174.37 EC Number: 640-199-7

GRADE & PURITY ≥97%

Synonyms

C-3926 | YBNDRTRLXPEWKQ-UHFFFAOYSA-N | 4-Chloro-2-fluorophenylboronic acid | 4-chloro-2-fluoro-phenylboronic acid | 4-Chloro-2-Fluorophenyl-Boronic Acid | 4-chloro-2-fluorobenzene boronic acid | 4-chloro-2-fluorophenyl boronic acid | (4-chloro-2-fluorophe

Storage

Store at 2-8°C

Shipped In

Wet ice

Specifications

Synonyms

C-3926 | YBNDRTRLXPEWKQ-UHFFFAOYSA-N | 4-Chloro-2-fluorophenylboronic acid | 4-chloro-2-fluoro-phenylboronic acid | 4-Chloro-2-Fluorophenyl-Boronic Acid | 4-chloro-2-fluorobenzene boronic acid | 4-chloro-2-fluorophenyl boronic acid | (4-chloro-2-fluorophe

Specifications & Purity

≥97%

Storage

Store at 2-8°C

Shipped In

Wet ice

This product requires cold chain shipping. Ground and other economy services are not available.

Purity

≥97%

Names and Identifiers

• Pubchem Sid: 504762906
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504762906
• Canonical Smiles: B(C1=C(C=C(C=C1)Cl)F)(O)O
• IUPAC Name: (4-chloro-2-fluorophenyl)boronic acid
• InChIKey: YBNDRTRLXPEWKQ-UHFFFAOYSA-N
• INCHI: 1S/C6H5BClFO2/c8-4-1-2-5(7(10)11)6(9)3-4/h1-3,10-11H
• Isomeric SMILES: B(C1=C(C=C(C=C1)Cl)F)(O)O
• Molecular Weight: 174.37
• Reaxy-Rn: 9697012
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=9697012&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: Chlorobenzenes Aryl fluorides Aryl chlorides Boronic acids Organic metalloid salts Organometalloid compounds Organofluorides Organochlorides Organic oxygen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Fluorobenzene - Chlorobenzene - Aryl halide - Aryl fluoride - Aryl chloride - Boronic acid - Boronic acid derivative - Organic metalloid salt - Organic oxygen compound - Hydrocarbon derivative - Organofluoride - Organochloride - Organic metalloid moeity - 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

Chemical and Physical Properties

• Solubility: Soluble in Methanol
• Melt Point(°C): 250°C(lit.)
• Molecular Weight: 174.370 g/mol
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 174.006 Da
• Monoisotopic Mass: 174.006 Da
• Topological Polar Surface Area: 40.500 Ų
• Heavy Atom Count: 11
• Formal Charge: 0
• Complexity: 136.000
• 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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