2-(2-Chloro-5-fluoro-3-methylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane - ≥95% , CAS No.2121512-19-2

CAS: 2121512-19-2 Cat. No.: C588108 Molecular Weight: 270.54 PubChem CID: 131676901

GRADE & PURITY ≥95%

Synonyms

2-Chloro-5-fluoro-3-methylphenylboronic acid pinacol ester | 2-(2-chloro-5-fluoro-3-methylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane | DTXSID101137910 | 1,3,2-Dioxaborolane, 2-(2-chloro-5-fluoro-3-methylphenyl)-4,4,5,5-tetramethyl- | E84825 | BS-4565

Storage

Store at 2-8°C,Desiccated

Shipped In

Wet ice

Specifications

Synonyms

2-Chloro-5-fluoro-3-methylphenylboronic acid pinacol ester | 2-(2-chloro-5-fluoro-3-methylphenyl)-4, 4, 5, 5-tetramethyl-1, 3, 2-dioxaborolane | DTXSID101137910 | 1, 3, 2-Dioxaborolane, 2-(2-chloro-5-fluoro-3-methylphenyl)-4, 4, 5, 5-tetramethyl- | E84825 | BS-4565

Specifications & Purity

≥95%

Storage

Store at 2-8°C, Desiccated

Shipped In

Wet ice

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

Purity

≥95%

Names and Identifiers

• Canonical Smiles: B1(OC(C(O1)(C)C)(C)C)C2=CC(=CC(=C2Cl)C)F
• IUPAC Name: 2-(2-chloro-5-fluoro-3-methylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
• InChIKey: KDNDUYADYSXEJB-UHFFFAOYSA-N
• INCHI: 1S/C13H17BClFO2/c1-8-6-9(16)7-10(11(8)15)14-17-12(2,3)13(4,5)18-14/h6-7H,1-5H3
• Isomeric SMILES: B1(OC(C(O1)(C)C)(C)C)C2=CC(=CC(=C2Cl)C)F
• PubChem CID: 131676901
• Molecular Weight: 270.54

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 Dioxaborolanes Boronic acid esters Vinyl fluorides Vinyl chlorides Oxacyclic compounds Organic metalloid salts Fluoroalkenes Chloroalkenes Organooxygen compounds Organofluorides Organochlorides Organoboron compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Fluorobenzene - Chlorobenzene - 1,3,2-dioxaborolane - Boronic acid ester - Boronic acid derivative - Oxacycle - Organic metalloid salt - Fluoroalkene - Chloroalkene - Haloalkene - Organoheterocyclic compound - Vinyl halide - Vinyl fluoride - Vinyl chloride - Organic oxygen compound - Hydrocarbon derivative - Organic salt - Organooxygen compound - Organofluoride - Organochloride - Organoboron compound - Organohalogen compound - Aromatic heteromonocyclic 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

• Molecular Weight: 270.540 g/mol
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 270.099 Da
• Monoisotopic Mass: 270.099 Da
• Topological Polar Surface Area: 18.500 Ų
• Heavy Atom Count: 18
• Formal Charge: 0
• Complexity: 308.000
• 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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