4-Chloro-3-fluorophenylboronic Acid (contains varying amounts of Anhydride) - ≥98% , CAS No.137504-86-0

CAS: 137504-86-0 Cat. No.: C290698 Molecular Weight: 174.37 EC Number: 675-622-4

GRADE & PURITY ≥98%

Synonyms

B-(4-chloro-3-fluorophenyl)-boronic acid | A2962 | MFCD01319010 | SY008151 | Boronic acid, (4-chloro-3-fluorophenyl)- | (4-chloro-3-fluorophenyl)boronic acid | (4-chloro-3-fluoro-phenyl)boronic Acid | 3-FLUORO-4-CHLOROPHENYLBORONIC ACID | EN300-391763 | F

Storage

Room temperature

Specifications

Synonyms

B-(4-chloro-3-fluorophenyl)-boronic acid | A2962 | MFCD01319010 | SY008151 | Boronic acid, (4-chloro-3-fluorophenyl)- | (4-chloro-3-fluorophenyl)boronic acid | (4-chloro-3-fluoro-phenyl)boronic Acid | 3-FLUORO-4-CHLOROPHENYLBORONIC ACID | EN300-391763 | F

Specifications & Purity

≥98%

Storage

Room temperature

Purity

≥98%

Names and Identifiers

• Canonical Smiles: B(C1=CC(=C(C=C1)Cl)F)(O)O
• IUPAC Name: (4-chloro-3-fluorophenyl)boronic acid
• InChIKey: CMJQIHGBUKZEHP-UHFFFAOYSA-N
• INCHI: 1S/C6H5BClFO2/c8-5-2-1-4(7(10)11)3-6(5)9/h1-3,10-11H
• Isomeric SMILES: B(C1=CC(=C(C=C1)Cl)F)(O)O
• Molecular Weight: 174.37
• Reaxy-Rn: 6800883
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=6800883&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 Organofluorides Organochlorides Organoboron compounds Organic oxygen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Chlorobenzene - Fluorobenzene - Aryl chloride - Aryl fluoride - Aryl halide - Boronic acid derivative - Boronic acid - Organic metalloid salt - Organic oxygen compound - Organohalogen compound - Organoboron compound - Organochloride - Organofluoride - Organic salt - Hydrocarbon derivative - 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

• Melt Point(°C): 144 °C
• 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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